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MMsINC code: MMs02113437

Type: Neutral
Formula: C₁₉H₁₃Cl₃N₃+

SMILES:

Clc1cc(Cl)ccc1Cn1c2c([nH+]c1-c1ccc(Cl)nc1)cccc2

InChI:

InChI=1/C19H12Cl3N3/c20-14-7-5-13(15(21)9-14)11-25-17-4-2-1-3-16(17)24-19(25)12-6-8-18(22)23-10-12/h1-10H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5808 kcal/mol

Physical Properties
Molecular Weight: 389.693 g/mol	logS: -7.38375	SlogP: 5.7923	Reactive groups: 0

Topological Properties
Globularity: 0.166474	Sterimol/B1: 3.20014	Sterimol/B2: 4.31156	Sterimol/B3: 5.04885
Sterimol/B4: 5.36424	Sterimol/L: 14.3915

Surface and Volume Properties
Accessible surface: 565.647	Positive charged surface: 255.371	Negative charged surface: 310.276	Volume: 336.5
Hydrophobic surface: 507.175	Hydrophilic surface: 58.472

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02113438
KEYORGANICS-ZINC03134292