MMsINC Database Search


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

MMsINC code: MMs02092406

Type: Neutral
Formula: C₉H₁₁ClN₂O

SMILES:

Clc1cc(NC(=O)NC)ccc1C

InChI:

InChI=1/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8576 kcal/mol

Physical Properties
Molecular Weight: 198.653 g/mol	logS: -2.32295	SlogP: 2.39972	Reactive groups: 0

Topological Properties
Globularity: 0.0247287	Sterimol/B1: 2.60391	Sterimol/B2: 2.71763	Sterimol/B3: 3.06491
Sterimol/B4: 4.97132	Sterimol/L: 13.2192

Surface and Volume Properties
Accessible surface: 402.641	Positive charged surface: 248.237	Negative charged surface: 154.405	Volume: 184.125
Hydrophobic surface: 329.701	Hydrophilic surface: 72.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.