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MMsINC code: MMs02125674

Type: Tautomer
Formula: C₁₃H₁₇Cl₃N₄

SMILES:

Clc1cc(cc(Cl)c1N=C1NCCN1)CN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0684 kcal/mol

Physical Properties
Molecular Weight: 335.666 g/mol	logS: -3.77711	SlogP: 3.1107	Reactive groups: 1

Topological Properties
Globularity: 0.0597278	Sterimol/B1: 3.48177	Sterimol/B2: 3.60144	Sterimol/B3: 3.72341
Sterimol/B4: 5.66468	Sterimol/L: 17.5675

Surface and Volume Properties
Accessible surface: 557.12	Positive charged surface: 332.451	Negative charged surface: 224.669	Volume: 294.5
Hydrophobic surface: 398.678	Hydrophilic surface: 158.442

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

search links for this molecule:

Parent related molecule:

MMs02125673
LOPAC-ZINC02516048