MMsINC Database Search


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MMsINC code: MMs00004343

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

o1c2c(nc1-c1ccccc1)cccc2

InChI:

InChI=1/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3662 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -4.70055	SlogP: 3.4948	Reactive groups: 0

Topological Properties
Globularity: 1.69143e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09929	Sterimol/B3: 3.95667
Sterimol/B4: 3.95736	Sterimol/L: 13.6971

Surface and Volume Properties
Accessible surface: 406.418	Positive charged surface: 217.792	Negative charged surface: 188.625	Volume: 192.5
Hydrophobic surface: 367.101	Hydrophilic surface: 39.317

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.