MMsINC Database Search


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

MMsINC code: MMs00243023

Type: Neutral
Formula: C₁₆H₁₁NO

SMILES:

O=Cc1cnc2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C16H11NO/c18-11-13-10-17-15-9-5-4-8-14(15)16(13)12-6-2-1-3-7-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1963 kcal/mol

Physical Properties
Molecular Weight: 233.27 g/mol	logS: -4.40591	SlogP: 3.7143	Reactive groups: 1

Topological Properties
Globularity: 0.0936342	Sterimol/B1: 3.3187	Sterimol/B2: 3.38939	Sterimol/B3: 3.58106
Sterimol/B4: 7.037	Sterimol/L: 12.3433

Surface and Volume Properties
Accessible surface: 438.834	Positive charged surface: 251.359	Negative charged surface: 181.693	Volume: 231.625
Hydrophobic surface: 361.969	Hydrophilic surface: 76.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.