MMsINC Database Search


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MMsINC code: MMs00059354

Type: Ionized
Formula: C₁₃H₈NO₂-

SMILES:

O=C([O-])c1[nH]c2c(c1)c1c(cc2)cccc1

InChI:

InChI=1/C13H9NO2/c15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)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)=34.1815 kcal/mol

Physical Properties
Molecular Weight: 210.212 g/mol	logS: -3.93543	SlogP: 1.6846	Reactive groups: 0

Topological Properties
Globularity: 8.86814e-09	Sterimol/B1: 2.09707	Sterimol/B2: 2.09773	Sterimol/B3: 3.6151
Sterimol/B4: 5.26625	Sterimol/L: 13.0995

Surface and Volume Properties
Accessible surface: 399.989	Positive charged surface: 170.785	Negative charged surface: 211.748	Volume: 194.75
Hydrophobic surface: 279.948	Hydrophilic surface: 120.041

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

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Parent related molecule:

MMs00059353
ASINEX-ZINC00023582