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MMsINC code: MMs03181506

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)\C=C\c1ccccc1

InChI:

InChI=1/C18H14Cl2N4/c19-13-8-7-12(10-14(13)20)16-15(23-18(22)24-17(16)21)9-6-11-4-2-1-3-5-11/h1-10H,(H4,21,22,23,24)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8525 kcal/mol

Physical Properties
Molecular Weight: 357.244 g/mol	logS: -6.93766	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0556107	Sterimol/B1: 3.2454	Sterimol/B2: 4.60973	Sterimol/B3: 6.90874
Sterimol/B4: 7.1422	Sterimol/L: 14.4156

Surface and Volume Properties
Accessible surface: 587.689	Positive charged surface: 285.912	Negative charged surface: 300.638	Volume: 319.375
Hydrophobic surface: 423.21	Hydrophilic surface: 164.479

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.