MMsINC Database Search


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MMsINC code: MMs00108982

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C12H11NO2/c1-7-3-4-11-9(5-7)10(12(14)15)6-8(2)13-11/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)=44.9916 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -2.99058	SlogP: 1.21514	Reactive groups: 0

Topological Properties
Globularity: 0.0216257	Sterimol/B1: 2.5247	Sterimol/B2: 2.61048	Sterimol/B3: 4.59185
Sterimol/B4: 5.21829	Sterimol/L: 11.9955

Surface and Volume Properties
Accessible surface: 401.704	Positive charged surface: 209.966	Negative charged surface: 186.696	Volume: 194.125
Hydrophobic surface: 304.1	Hydrophilic surface: 97.604

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:

MMs00108981
ASINEX-ZINC00286140