MMsINC Database Search


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

MMsINC code: MMs00612672

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

o1c2c(nc1-c1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0702 kcal/mol

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

Topological Properties
Globularity: 0.0397921	Sterimol/B1: 2.10188	Sterimol/B2: 2.29174	Sterimol/B3: 3.4067
Sterimol/B4: 6.12767	Sterimol/L: 13.7167

Surface and Volume Properties
Accessible surface: 427.025	Positive charged surface: 238.451	Negative charged surface: 188.573	Volume: 210
Hydrophobic surface: 395.278	Hydrophilic surface: 31.747

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.