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MMsINC code: MMs02094641

Type: Neutral
Formula: C₁₅H₁₁Cl₃N₃+

SMILES:

Clc1cc2n(CC=C)c([nH+]c2cc1Cl)-c1cccnc1Cl

InChI:

InChI=1/C15H10Cl3N3/c1-2-6-21-13-8-11(17)10(16)7-12(13)20-15(21)9-4-3-5-19-14(9)18/h2-5,7-8H,1,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7637 kcal/mol

Physical Properties
Molecular Weight: 339.633 g/mol	logS: -6.11208	SlogP: 4.93	Reactive groups: 0

Topological Properties
Globularity: 0.122896	Sterimol/B1: 2.097	Sterimol/B2: 4.1534	Sterimol/B3: 4.22478
Sterimol/B4: 8.46319	Sterimol/L: 14.8212

Surface and Volume Properties
Accessible surface: 530.822	Positive charged surface: 235.701	Negative charged surface: 295.121	Volume: 290.375
Hydrophobic surface: 425.589	Hydrophilic surface: 105.233

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

MMs02094642
KEYORGANICS-ZINC01383367