MMsINC Database Search


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

MMsINC code: MMs00020818

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

o1c2c(nc1C)cc1c(c2)cccc1

InChI:

InChI=1/C12H9NO/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9096 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -3.88506	SlogP: 3.28942	Reactive groups: 0

Topological Properties
Globularity: 0.00716517	Sterimol/B1: 2.09942	Sterimol/B2: 2.5122	Sterimol/B3: 3.96134
Sterimol/B4: 3.98286	Sterimol/L: 12.759

Surface and Volume Properties
Accessible surface: 389.521	Positive charged surface: 209.937	Negative charged surface: 168.513	Volume: 180.875
Hydrophobic surface: 338.312	Hydrophilic surface: 51.209

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.