MMsINC Database Search


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

MMsINC code: MMs03019550

Type: Neutral
Formula: C₉H₁₃ClN₂

SMILES:

Clc1ccccc1CC(NN)C

InChI:

InChI=1/C9H13ClN2/c1-7(12-11)6-8-4-2-3-5-9(8)10/h2-5,7,12H,6,11H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6299 kcal/mol

Physical Properties
Molecular Weight: 184.67 g/mol	logS: -2.1527	SlogP: 1.73427	Reactive groups: 0

Topological Properties
Globularity: 0.104234	Sterimol/B1: 2.99211	Sterimol/B2: 3.09072	Sterimol/B3: 4.1365
Sterimol/B4: 4.86857	Sterimol/L: 11.0158

Surface and Volume Properties
Accessible surface: 370.02	Positive charged surface: 205.239	Negative charged surface: 164.781	Volume: 184.625
Hydrophobic surface: 279.04	Hydrophilic surface: 90.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.