MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02676063

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

o1c(nc(-c2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C16H13NO/c1-12-15(13-8-4-2-5-9-13)17-16(18-12)14-10-6-3-7-11-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4922 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -5.59364	SlogP: 4.31702	Reactive groups: 0

Topological Properties
Globularity: 0.0201819	Sterimol/B1: 2.25751	Sterimol/B2: 2.27155	Sterimol/B3: 3.10653
Sterimol/B4: 7.22186	Sterimol/L: 15.2262

Surface and Volume Properties
Accessible surface: 478.603	Positive charged surface: 262.631	Negative charged surface: 215.972	Volume: 241.125
Hydrophobic surface: 456.003	Hydrophilic surface: 22.6

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.