MMsINC Database Search


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MMsINC code: MMs00025337

Type: Neutral
Formula: C₁₂H₇NO₂

SMILES:

O1c2c(cccc2)C(=O)c2ncccc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7409 kcal/mol

Physical Properties
Molecular Weight: 197.193 g/mol	logS: -2.90142	SlogP: 2.4183	Reactive groups: 0

Topological Properties
Globularity: 0.00477052	Sterimol/B1: 2.10438	Sterimol/B2: 2.43744	Sterimol/B3: 3.99017
Sterimol/B4: 4.53149	Sterimol/L: 12.1156

Surface and Volume Properties
Accessible surface: 377.932	Positive charged surface: 215.266	Negative charged surface: 162.666	Volume: 179.75
Hydrophobic surface: 315.409	Hydrophilic surface: 62.523

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.