MMsINC Database Search


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MMsINC code: MMs03264742

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1cc2c(nc3c(c2)cccc3)cc1

InChI:

InChI=1/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9038 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.45815	SlogP: 3.0936	Reactive groups: 0

Topological Properties
Globularity: 0.00299608	Sterimol/B1: 2.1213	Sterimol/B2: 2.23946	Sterimol/B3: 3.24682
Sterimol/B4: 4.93562	Sterimol/L: 12.6491

Surface and Volume Properties
Accessible surface: 396.06	Positive charged surface: 208.048	Negative charged surface: 176.941	Volume: 189.875
Hydrophobic surface: 319.513	Hydrophilic surface: 76.547

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.