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ACROSORGANICS-ZINC00158605

MMsINC code: MMs00005837

Type: Ionized
Formula: C₁₀H₆NO₂-

SMILES:

O=C([O-])c1cc2c(nccc2)cc1

InChI:

InChI=1/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/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)=40.5236 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: 1.07963e-08	Sterimol/B1: 2.09726	Sterimol/B2: 2.09747	Sterimol/B3: 3.12614
Sterimol/B4: 5.05428	Sterimol/L: 11.5499

Surface and Volume Properties
Accessible surface: 343.663	Positive charged surface: 167.4	Negative charged surface: 170.727	Volume: 159.625
Hydrophobic surface: 230.689	Hydrophilic surface: 112.974

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

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Parent related molecule:

MMs00005836
ACROSORGANICS-ZINC00158605