(3E)-1-phenyl-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea
Formula:C19H15N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-1-phenyl-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea is a drug-like molecule.
| MolName | (3E)-1-phenyl-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea |
| MolecularFormula | C19H15N5O |
| Smiles | O=C(Nc1ccccc1)/N=C1/N=C2N=CC=CN2Cc2c1cccc2 |
| InChI | InChI=1S/C19H15N5O/c25-19(21-15-8-2-1-3-9-15)23-17-16-10-5-4-7-14(16)13-24-12-6-11-20-18(24)22-17/h1-12H,13H2,(H,21,25) |
| InChIK | UPGNNYKVBJICLJ-UHFFFAOYSA-N |
| TotalMolweight | 329.362 |
| Molweight | 329.362 |
| MonoisotopicMass | 329.12766 |
| CLogP | 2.3472 |
| CLogS | -4.956 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 256.49 |
| Relative PSA | 0.24399 |
| PolarSurfaceArea | 69.42 |
| Druglikeness | 3.6045 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (3E)-1-phenyl-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea | 2 - (3E)-1-phenyl-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off