MMsINC Database Search


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

MMsINC code: MMs00840492

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1N(C=Cc2c1cccc2)CC(=O)Nc1ncccc1

InChI:

InChI=1/C16H13N3O2/c20-15(18-14-7-3-4-9-17-14)11-19-10-8-12-5-1-2-6-13(12)16(19)21/h1-10H,11H2,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2698 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.86954	SlogP: 2.1468	Reactive groups: 0

Topological Properties
Globularity: 0.0885977	Sterimol/B1: 3.30016	Sterimol/B2: 3.96937	Sterimol/B3: 4.22237
Sterimol/B4: 5.21562	Sterimol/L: 16.4203

Surface and Volume Properties
Accessible surface: 518.689	Positive charged surface: 311.729	Negative charged surface: 206.96	Volume: 264.25
Hydrophobic surface: 425.221	Hydrophilic surface: 93.468

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.