MMsINC Database Search


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MMsINC code: MMs02023306

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(C(=O)NCC=C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H12N2O2/c1-2-7-14-13(17)12(16)10-8-15-11-6-4-3-5-9(10)11/h2-6,8,15H,1,7H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.293 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.64849	SlogP: 1.6528	Reactive groups: 0

Topological Properties
Globularity: 0.0130991	Sterimol/B1: 2.25484	Sterimol/B2: 3.21721	Sterimol/B3: 3.8062
Sterimol/B4: 4.65817	Sterimol/L: 16.0371

Surface and Volume Properties
Accessible surface: 461.245	Positive charged surface: 252.975	Negative charged surface: 202.541	Volume: 221.125
Hydrophobic surface: 276.43	Hydrophilic surface: 184.815

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

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Ions/Tautomers related molecules: no related molecules available.