MMsINC Database Search


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MMsINC code: MMs00582593

Type: Neutral
Formula: C₁₂H₇NO₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2687 kcal/mol

Physical Properties
Molecular Weight: 197.193 g/mol	logS: -3.76485	SlogP: 1.9564	Reactive groups: 0

Topological Properties
Globularity: 3.04748e-07	Sterimol/B1: 2.09721	Sterimol/B2: 2.09965	Sterimol/B3: 3.3354
Sterimol/B4: 6.51926	Sterimol/L: 10.7265

Surface and Volume Properties
Accessible surface: 366.666	Positive charged surface: 188.681	Negative charged surface: 167.165	Volume: 179.625
Hydrophobic surface: 260.856	Hydrophilic surface: 105.81

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.