MMsINC Database Search


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MMsINC code: MMs00694776

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])c1c2c(nc(C)c1C)cccc2

InChI:

InChI=1/C12H11NO2/c1-7-8(2)13-10-6-4-3-5-9(10)11(7)12(14)15/h3-6H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7523 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -2.67713	SlogP: 1.21514	Reactive groups: 0

Topological Properties
Globularity: 0.0336499	Sterimol/B1: 2.75534	Sterimol/B2: 2.90497	Sterimol/B3: 4.01277
Sterimol/B4: 5.50349	Sterimol/L: 10.9379

Surface and Volume Properties
Accessible surface: 390.783	Positive charged surface: 196.847	Negative charged surface: 188.208	Volume: 195
Hydrophobic surface: 301.752	Hydrophilic surface: 89.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00694775
CHEMBRIDGE-ZINC01610381