MMsINC Database Search


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

MMsINC code: MMs02359348

Type: Neutral
Formula: C₉H₁₁ClN₂O

SMILES:

Clc1ccc(cc1NC(=O)NC)C

InChI:

InChI=1/C9H11ClN2O/c1-6-3-4-7(10)8(5-6)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)=20.2871 kcal/mol

Physical Properties
Molecular Weight: 198.653 g/mol	logS: -2.6364	SlogP: 2.39972	Reactive groups: 0

Topological Properties
Globularity: 0.0311777	Sterimol/B1: 2.22138	Sterimol/B2: 2.50458	Sterimol/B3: 2.95261
Sterimol/B4: 7.55156	Sterimol/L: 12.2775

Surface and Volume Properties
Accessible surface: 400.847	Positive charged surface: 246.155	Negative charged surface: 154.691	Volume: 183.5
Hydrophobic surface: 335.494	Hydrophilic surface: 65.353

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.