MMsINC Database Search


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

MMsINC code: MMs02175387

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

O=Cc1cc2c(nc(cc2)C)cc1

InChI:

InChI=1/C11H9NO/c1-8-2-4-10-6-9(7-13)3-5-11(10)12-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0145 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -2.29292	SlogP: 2.35572	Reactive groups: 1

Topological Properties
Globularity: 0.00919524	Sterimol/B1: 2.09791	Sterimol/B2: 2.51192	Sterimol/B3: 3.65018
Sterimol/B4: 4.75427	Sterimol/L: 12.4781

Surface and Volume Properties
Accessible surface: 372.948	Positive charged surface: 215.314	Negative charged surface: 152.041	Volume: 172.125
Hydrophobic surface: 290.894	Hydrophilic surface: 82.054

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.