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ACROSORGANICS-ZINC00158579

MMsINC code: MMs00005824

Type: Ionized
Formula: C₉H₅N₂O₂-

SMILES:

O=C([O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.151 g/mol	logS: -1.06685	SlogP: -0.0067	Reactive groups: 0

Topological Properties
Globularity: 1.93252e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09769	Sterimol/B3: 3.43976
Sterimol/B4: 4.39867	Sterimol/L: 11.5707

Surface and Volume Properties
Accessible surface: 337.259	Positive charged surface: 167.488	Negative charged surface: 169.77	Volume: 152.75
Hydrophobic surface: 207.055	Hydrophilic surface: 130.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00005823
ACROSORGANICS-ZINC00158579