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MMsINC code: MMs03470175

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)\C=C\Cc1ccccc1

InChI:

InChI=1/C19H16Cl2N4/c20-14-10-9-13(11-15(14)21)17-16(24-19(23)25-18(17)22)8-4-7-12-5-2-1-3-6-12/h1-6,8-11H,7H2,(H4,22,23,24,25)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.63 kcal/mol

Physical Properties
Molecular Weight: 371.271 g/mol	logS: -7.31258	SlogP: 4.87067	Reactive groups: 0

Topological Properties
Globularity: 0.0937191	Sterimol/B1: 2.87315	Sterimol/B2: 4.97947	Sterimol/B3: 6.40786
Sterimol/B4: 7.17114	Sterimol/L: 14.4964

Surface and Volume Properties
Accessible surface: 617.752	Positive charged surface: 325.66	Negative charged surface: 290.718	Volume: 336.375
Hydrophobic surface: 443.741	Hydrophilic surface: 174.011

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

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Ions/Tautomers related molecules: no related molecules available.