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MMsINC code: MMs03781857

Type: Ionized
Formula: C₁₂H₁₆ClN₂+

SMILES:

Clc1ncc(cc1)C1C2[NH+](C(C1)CC2)C

InChI:

InChI=1/C12H15ClN2/c1-15-9-3-4-11(15)10(6-9)8-2-5-12(13)14-7-8/h2,5,7,9-11H,3-4,6H2,1H3/p+1/t9-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3793 kcal/mol

Physical Properties
Molecular Weight: 223.727 g/mol	logS: -1.85837	SlogP: 1.268	Reactive groups: 0

Topological Properties
Globularity: 0.173118	Sterimol/B1: 3.17392	Sterimol/B2: 3.36327	Sterimol/B3: 4.43772
Sterimol/B4: 4.66881	Sterimol/L: 13.6548

Surface and Volume Properties
Accessible surface: 423.974	Positive charged surface: 280.396	Negative charged surface: 143.578	Volume: 222.625
Hydrophobic surface: 363.482	Hydrophilic surface: 60.492

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

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Parent related molecule:

MMs03781856
PUBCHEM-ZINC06523801