MMsINC Database Search


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MMsINC code: MMs03203908

Type: Ionized
Formula: C₁₁H₉N₂O₂-

SMILES:

O=C([O-])c1nc([nH]c1C)-c1ccccc1

InChI:

InChI=1/C11H10N2O2/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.147 kcal/mol

Physical Properties
Molecular Weight: 201.205 g/mol	logS: -3.37092	SlogP: 0.74862	Reactive groups: 0

Topological Properties
Globularity: 0.00712014	Sterimol/B1: 2.37412	Sterimol/B2: 2.37446	Sterimol/B3: 2.53787
Sterimol/B4: 6.30253	Sterimol/L: 12.9913

Surface and Volume Properties
Accessible surface: 405.341	Positive charged surface: 204.008	Negative charged surface: 201.333	Volume: 191.75
Hydrophobic surface: 287.344	Hydrophilic surface: 117.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03203907
PUBCHEM-ZINC05116121