MMsINC Database Search


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MMsINC code: MMs00067199

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)C

InChI:

InChI=1/C11H9NO2/c1-7-6-9(11(13)14)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7609 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -2.51666	SlogP: 0.90672	Reactive groups: 0

Topological Properties
Globularity: 0.0201793	Sterimol/B1: 2.48599	Sterimol/B2: 2.51085	Sterimol/B3: 3.2504
Sterimol/B4: 6.45094	Sterimol/L: 10.9031

Surface and Volume Properties
Accessible surface: 369.988	Positive charged surface: 181.301	Negative charged surface: 183.517	Volume: 176.875
Hydrophobic surface: 271.705	Hydrophilic surface: 98.283

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:

MMs00067198
ASINEX-ZINC00062063