MMsINC Database Search


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

MMsINC code: MMs02823832

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

o1c2c(nc1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C14H11NO/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9719 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -5.17447	SlogP: 3.80322	Reactive groups: 0

Topological Properties
Globularity: 0.00414623	Sterimol/B1: 2.10269	Sterimol/B2: 2.51219	Sterimol/B3: 3.95714
Sterimol/B4: 3.95731	Sterimol/L: 14.6075

Surface and Volume Properties
Accessible surface: 438.225	Positive charged surface: 243.392	Negative charged surface: 194.834	Volume: 211.5
Hydrophobic surface: 398.921	Hydrophilic surface: 39.304

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.