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MMsINC code: MMs02125673

Type: Neutral
Formula: C₁₃H₁₈Cl₃N₄+

SMILES:

Clc1cc(cc(Cl)c1N=C1NCCN1)C[NH+](CCCl)C

InChI:

InChI=1/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3109 kcal/mol

Physical Properties
Molecular Weight: 336.674 g/mol	logS: -3.75272	SlogP: 1.6936	Reactive groups: 1

Topological Properties
Globularity: 0.0873215	Sterimol/B1: 2.99297	Sterimol/B2: 3.23332	Sterimol/B3: 5.01911
Sterimol/B4: 6.35714	Sterimol/L: 16.9853

Surface and Volume Properties
Accessible surface: 570.826	Positive charged surface: 343.203	Negative charged surface: 227.623	Volume: 298.625
Hydrophobic surface: 384.876	Hydrophilic surface: 185.95

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

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Ions/Tautomers related molecules

MMs02125674
LOPAC-ZINC02516048