MMsINC Database Search


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MMsINC code: MMs00455575

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

o1c2c(nc1-c1ccc(O)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3819 kcal/mol

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

Topological Properties
Globularity: 0.00211519	Sterimol/B1: 2.09897	Sterimol/B2: 2.24201	Sterimol/B3: 3.25704
Sterimol/B4: 4.65742	Sterimol/L: 14.2674

Surface and Volume Properties
Accessible surface: 424.281	Positive charged surface: 234.538	Negative charged surface: 189.742	Volume: 198.75
Hydrophobic surface: 332.488	Hydrophilic surface: 91.793

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.