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MMsINC code: MMs02294255

Type: Tautomer
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(CC(=O)Nc1ncccc1C)C

InChI:

InChI=1/C10H12N2O2/c1-7-4-3-5-11-10(7)12-9(14)6-8(2)13/h3-5H,6H2,1-2H3,(H,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.819 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.02119	SlogP: 1.30762	Reactive groups: 1

Topological Properties
Globularity: 0.0176806	Sterimol/B1: 1.969	Sterimol/B2: 2.37894	Sterimol/B3: 2.51197
Sterimol/B4: 6.7951	Sterimol/L: 13.2019

Surface and Volume Properties
Accessible surface: 407.507	Positive charged surface: 269.515	Negative charged surface: 137.992	Volume: 187.75
Hydrophobic surface: 323.595	Hydrophilic surface: 83.912

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:

MMs02294253
NCID-ZINC01655667