MMsINC Database Search


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MMsINC code: MMs02278506

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

O=Cn1c2c(c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.981 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.69906	SlogP: 2.8328	Reactive groups: 0

Topological Properties
Globularity: 1.66128e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 2.86856
Sterimol/B4: 6.50482	Sterimol/L: 11.9362

Surface and Volume Properties
Accessible surface: 383.441	Positive charged surface: 186.969	Negative charged surface: 185.615	Volume: 194.875
Hydrophobic surface: 328.573	Hydrophilic surface: 54.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.