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ACROSORGANICS-ZINC00331733

MMsINC code: MMs00006709

Type: Ionized
Formula: C₁₀H₆NO₂-

SMILES:

O=C([O-])c1c2ncccc2ccc1

InChI:

InChI=1/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)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)=45.4919 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: 0.0287719	Sterimol/B1: 2.63164	Sterimol/B2: 2.91727	Sterimol/B3: 2.92425
Sterimol/B4: 6.16517	Sterimol/L: 10.1119

Surface and Volume Properties
Accessible surface: 345.023	Positive charged surface: 166.274	Negative charged surface: 173.38	Volume: 158.25
Hydrophobic surface: 242.311	Hydrophilic surface: 102.712

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:

MMs00006708
ACROSORGANICS-ZINC00331733