MMsINC Database Search


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MMsINC code: MMs00102241

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

o1c2c(nc1-c1ccccc1)cc(O)cc2

InChI:

InChI=1/C13H9NO2/c15-10-6-7-12-11(8-10)14-13(16-12)9-4-2-1-3-5-9/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9902 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -4.3386	SlogP: 3.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0020938	Sterimol/B1: 2.11383	Sterimol/B2: 2.2473	Sterimol/B3: 3.66849
Sterimol/B4: 4.24459	Sterimol/L: 14.2684

Surface and Volume Properties
Accessible surface: 422.206	Positive charged surface: 233.184	Negative charged surface: 189.022	Volume: 200.875
Hydrophobic surface: 331.116	Hydrophilic surface: 91.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.