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ACROSORGANICS-ZINC00265642

MMsINC code: MMs00006580

Type: Ionized
Formula: C₁₀H₆NO₂-

SMILES:

O=C([O-])c1cc2c(nc1)cccc2

InChI:

InChI=1/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4717 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.163 g/mol	logS: -2.20327	SlogP: 0.5983	Reactive groups: 0

Topological Properties
Globularity: 1.23854e-08	Sterimol/B1: 2.09715	Sterimol/B2: 2.09753	Sterimol/B3: 3.02608
Sterimol/B4: 4.81947	Sterimol/L: 11.6331

Surface and Volume Properties
Accessible surface: 345.39	Positive charged surface: 163.346	Negative charged surface: 176.509	Volume: 156.25
Hydrophobic surface: 235.572	Hydrophilic surface: 109.818

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:

MMs00006579
ACROSORGANICS-ZINC00265642