MMsINC Database Search


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

MMsINC code: MMs02099787

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

OC1c2c(-c3ncccc13)cccc2

InChI:

InChI=1/C12H9NO/c14-12-9-5-2-1-4-8(9)11-10(12)6-3-7-13-11/h1-7,12,14H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7058 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.41534	SlogP: 2.2392	Reactive groups: 0

Topological Properties
Globularity: 0.0214155	Sterimol/B1: 2.63974	Sterimol/B2: 2.66874	Sterimol/B3: 2.87725
Sterimol/B4: 5.5671	Sterimol/L: 11.9721

Surface and Volume Properties
Accessible surface: 373.971	Positive charged surface: 221.614	Negative charged surface: 146.541	Volume: 179.75
Hydrophobic surface: 310.233	Hydrophilic surface: 63.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.