MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00826514

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)c1ccccc1-c1ccccc1

InChI:

InChI=1/C19H15N3O2/c20-18(15-10-12-21-13-11-15)22-24-19(23)17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-13H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.241 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.09647	SlogP: 3.2259	Reactive groups: 0

Topological Properties
Globularity: 0.0296877	Sterimol/B1: 2.56109	Sterimol/B2: 3.22857	Sterimol/B3: 3.28949
Sterimol/B4: 9.57188	Sterimol/L: 15.5131

Surface and Volume Properties
Accessible surface: 573.222	Positive charged surface: 351.271	Negative charged surface: 219.595	Volume: 304
Hydrophobic surface: 476.345	Hydrophilic surface: 96.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.