MMsINC Database Search


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MMsINC code: MMs00329062

Type: Ionized
Formula: C₁₀H₈NO₂-

SMILES:

O=C([O-])c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C10H9NO2/c1-6-9(10(12)13)7-4-2-3-5-8(7)11-6/h2-5,11H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2712 kcal/mol

Physical Properties
Molecular Weight: 174.179 g/mol	logS: -2.21802	SlogP: 0.83982	Reactive groups: 0

Topological Properties
Globularity: 0.01306	Sterimol/B1: 2.37441	Sterimol/B2: 2.37452	Sterimol/B3: 3.28832
Sterimol/B4: 5.71148	Sterimol/L: 10.5046

Surface and Volume Properties
Accessible surface: 352.146	Positive charged surface: 177.397	Negative charged surface: 169.448	Volume: 166.375
Hydrophobic surface: 240.726	Hydrophilic surface: 111.42

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:

MMs00329061
ASINEX-ZINC04384377