MMsINC Database Search


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MMsINC code: MMs00542119

Type: Ionized
Formula: C₁₃H₈NO₂-

SMILES:

O=C([O-])c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C13H9NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4231 kcal/mol

Physical Properties
Molecular Weight: 210.212 g/mol	logS: -3.75131	SlogP: 1.6846	Reactive groups: 0

Topological Properties
Globularity: 1.25929e-08	Sterimol/B1: 2.09715	Sterimol/B2: 2.09791	Sterimol/B3: 2.94724
Sterimol/B4: 5.82166	Sterimol/L: 13.3806

Surface and Volume Properties
Accessible surface: 400.377	Positive charged surface: 173.115	Negative charged surface: 216.124	Volume: 195.875
Hydrophobic surface: 289.663	Hydrophilic surface: 110.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00542118
CHEMBLOCK-ZINC04087458