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MMsINC code: MMs02685684

Type: Tautomer
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C(CC(=O)Nc1n(ncc1)-c1ccccc1)C

InChI:

InChI=1/C13H13N3O2/c1-10(17)9-13(18)15-12-7-8-14-16(12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3074 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.27277	SlogP: 1.7899	Reactive groups: 1

Topological Properties
Globularity: 0.0300042	Sterimol/B1: 2.5322	Sterimol/B2: 3.00586	Sterimol/B3: 3.40013
Sterimol/B4: 7.15808	Sterimol/L: 14.6245

Surface and Volume Properties
Accessible surface: 469.824	Positive charged surface: 279.463	Negative charged surface: 190.361	Volume: 231.75
Hydrophobic surface: 389.827	Hydrophilic surface: 79.997

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:

Parent related molecule:

MMs02685681
PUBCHEM-ZINC00449018