MMsINC Database Search


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

MMsINC code: MMs02145202

Type: Neutral
Formula: C₁₁H₉ClN₂O

SMILES:

Clc1ccc(Oc2ncc(N)cc2)cc1

InChI:

InChI=1/C11H9ClN2O/c12-8-1-4-10(5-2-8)15-11-6-3-9(13)7-14-11/h1-7H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3559 kcal/mol

Physical Properties
Molecular Weight: 220.659 g/mol	logS: -2.67588	SlogP: 3.1095	Reactive groups: 0

Topological Properties
Globularity: 0.0879038	Sterimol/B1: 2.32633	Sterimol/B2: 3.41027	Sterimol/B3: 4.20895
Sterimol/B4: 4.47546	Sterimol/L: 13.8744

Surface and Volume Properties
Accessible surface: 422.269	Positive charged surface: 234.7	Negative charged surface: 187.569	Volume: 197.875
Hydrophobic surface: 353.056	Hydrophilic surface: 69.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.