MMsINC Database Search


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

MMsINC code: MMs03127425

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5876 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.45815	SlogP: 3.0936	Reactive groups: 0

Topological Properties
Globularity: 0.00320318	Sterimol/B1: 2.11801	Sterimol/B2: 2.23822	Sterimol/B3: 3.69093
Sterimol/B4: 4.82419	Sterimol/L: 12.1406

Surface and Volume Properties
Accessible surface: 393.482	Positive charged surface: 209.32	Negative charged surface: 173.091	Volume: 189.375
Hydrophobic surface: 321.475	Hydrophilic surface: 72.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.