MMsINC Database Search


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

MMsINC code: MMs03077323

Type: Ionized
Formula: C₁₂H₁₆ClN₂+

SMILES:

Clc1ncc(cc1)C1C2[NH2+]C(C1)CCC2

InChI:

InChI=1/C12H15ClN2/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9/h4-5,7,9-11,15H,1-3,6H2/p+1/t9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.065 kcal/mol

Physical Properties
Molecular Weight: 223.727 g/mol	logS: -1.92919	SlogP: 1.7068	Reactive groups: 0

Topological Properties
Globularity: 0.138561	Sterimol/B1: 2.81749	Sterimol/B2: 3.18875	Sterimol/B3: 3.65501
Sterimol/B4: 4.95924	Sterimol/L: 13.2781

Surface and Volume Properties
Accessible surface: 416.603	Positive charged surface: 267.233	Negative charged surface: 149.37	Volume: 218.25
Hydrophobic surface: 362.482	Hydrophilic surface: 54.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

Parent related molecule:

MMs03077322
PUBCHEM-ZINC03826063