MMsINC Database Search


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MMsINC code: MMs02271751

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

o1c2c([n+]([O-])c1-c1ccccc1)cccc2

InChI:

InChI=1/C13H9NO2/c15-14-11-8-4-5-9-12(11)16-13(14)10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0555 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -5.03384	SlogP: 2.7332	Reactive groups: 0

Topological Properties
Globularity: 1.50995e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09907	Sterimol/B3: 3.96777
Sterimol/B4: 4.20968	Sterimol/L: 13.6964

Surface and Volume Properties
Accessible surface: 409.951	Positive charged surface: 188.471	Negative charged surface: 221.48	Volume: 199.25
Hydrophobic surface: 374.009	Hydrophilic surface: 35.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.