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MMsINC code: MMs02929484

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₄O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cn(nc1C(=O)NCCC)CC

InChI:

InChI=1/C16H18Cl2N4O2/c1-3-7-19-16(24)14-13(9-22(4-2)21-14)20-15(23)11-6-5-10(17)8-12(11)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,24)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8629 kcal/mol

Physical Properties
Molecular Weight: 369.252 g/mol	logS: -4.30874	SlogP: 3.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0183821	Sterimol/B1: 2.33265	Sterimol/B2: 2.92076	Sterimol/B3: 3.10038
Sterimol/B4: 10.4286	Sterimol/L: 17.5836

Surface and Volume Properties
Accessible surface: 626.928	Positive charged surface: 354.08	Negative charged surface: 272.848	Volume: 327
Hydrophobic surface: 488.119	Hydrophilic surface: 138.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.