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MMsINC code: MMs02929382

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₄O₂

SMILES:

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

InChI:

InChI=1/C13H12Cl2N4O2/c1-2-19-6-10(11(18-19)12(16)20)17-13(21)8-4-3-7(14)5-9(8)15/h3-6H,2H2,1H3,(H2,16,20)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4724 kcal/mol

Physical Properties
Molecular Weight: 327.171 g/mol	logS: -3.88575	SlogP: 2.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0156662	Sterimol/B1: 2.43869	Sterimol/B2: 3.58237	Sterimol/B3: 3.75498
Sterimol/B4: 7.24007	Sterimol/L: 16.5237

Surface and Volume Properties
Accessible surface: 538.346	Positive charged surface: 273.254	Negative charged surface: 265.092	Volume: 270.375
Hydrophobic surface: 359.151	Hydrophilic surface: 179.195

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.