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MMsINC code: MMs01227531

Type: Neutral
Formula: C₁₀H₁₂Cl₃N₂+

SMILES:

ClC(Cl)(Cl)C(=[NH2+])NC(C)c1ccccc1

InChI:

InChI=1/C10H11Cl3N2/c1-7(8-5-3-2-4-6-8)15-9(14)10(11,12)13/h2-7H,1H3,(H2,14,15)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6163 kcal/mol

Physical Properties
Molecular Weight: 266.579 g/mol	logS: -4.44235	SlogP: 2.3804	Reactive groups: 1

Topological Properties
Globularity: 0.195478	Sterimol/B1: 2.15819	Sterimol/B2: 3.38741	Sterimol/B3: 4.6312
Sterimol/B4: 7.17513	Sterimol/L: 13.0505

Surface and Volume Properties
Accessible surface: 460.43	Positive charged surface: 184.728	Negative charged surface: 275.702	Volume: 229.875
Hydrophobic surface: 232.002	Hydrophilic surface: 228.428

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

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Ions/Tautomers related molecules

MMs01227532
ENAMINE-ZINC00245767