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MMsINC code: MMs00119804

Type: Tautomer
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C(Nc1ncccc1)CC(=O)Nc1ncccc1

InChI:

InChI=1/C13H12N4O2/c18-12(16-10-5-1-3-7-14-10)9-13(19)17-11-6-2-4-8-15-11/h1-8H,9H2,(H,14,16,18)(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6247 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -1.57156	SlogP: 1.4439	Reactive groups: 0

Topological Properties
Globularity: 0.00300548	Sterimol/B1: 2.33673	Sterimol/B2: 2.41146	Sterimol/B3: 3.43448
Sterimol/B4: 4.45452	Sterimol/L: 16.8913

Surface and Volume Properties
Accessible surface: 492.955	Positive charged surface: 334.614	Negative charged surface: 158.34	Volume: 238.875
Hydrophobic surface: 378.111	Hydrophilic surface: 114.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs00119802
ASINEX-ZINC00332527