MMsINC Database Search


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MMsINC code: MMs03217621

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1cc2c(c3c(nccc3)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5505 kcal/mol

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

Topological Properties
Globularity: 0.00369356	Sterimol/B1: 2.11838	Sterimol/B2: 2.24999	Sterimol/B3: 2.71327
Sterimol/B4: 5.90577	Sterimol/L: 12.6395

Surface and Volume Properties
Accessible surface: 385.564	Positive charged surface: 214.951	Negative charged surface: 154.006	Volume: 190.25
Hydrophobic surface: 311.79	Hydrophilic surface: 73.774

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.