MMsINC Database Search


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MMsINC code: MMs00023318

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1c2c(ccc1)ccc1c2nccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0298 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.48935	SlogP: 3.0936	Reactive groups: 0

Topological Properties
Globularity: 0.00416289	Sterimol/B1: 2.138	Sterimol/B2: 2.19371	Sterimol/B3: 4.38294
Sterimol/B4: 4.66937	Sterimol/L: 12.0866

Surface and Volume Properties
Accessible surface: 383.8	Positive charged surface: 223.643	Negative charged surface: 143.55	Volume: 189.625
Hydrophobic surface: 333.668	Hydrophilic surface: 50.132

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.