MMsINC Database Search


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MMsINC code: MMs00043603

Type: Neutral
Formula: C₁₂H₇NO₂

SMILES:

O1c2c(cccc2)C(=O)c2cccnc12

InChI:

InChI=1/C12H7NO2/c14-11-8-4-1-2-6-10(8)15-12-9(11)5-3-7-13-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6594 kcal/mol

Physical Properties
Molecular Weight: 197.193 g/mol	logS: -3.05976	SlogP: 2.4183	Reactive groups: 0

Topological Properties
Globularity: 0.00459671	Sterimol/B1: 2.097	Sterimol/B2: 2.4424	Sterimol/B3: 3.68978
Sterimol/B4: 4.64074	Sterimol/L: 12.1257

Surface and Volume Properties
Accessible surface: 374.944	Positive charged surface: 211.613	Negative charged surface: 163.33	Volume: 180.875
Hydrophobic surface: 307.947	Hydrophilic surface: 66.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.