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MMsINC code: MMs00306818

Type: Neutral
Formula: C₁₂H₁₃Cl₂N₅O

SMILES:

Clc1cc(-n2nnnc2CN2CCOCC2)ccc1Cl

InChI:

InChI=1/C12H13Cl2N5O/c13-10-2-1-9(7-11(10)14)19-12(15-16-17-19)8-18-3-5-20-6-4-18/h1-2,7H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2128 kcal/mol

Physical Properties
Molecular Weight: 314.176 g/mol	logS: -2.51666	SlogP: 2.0677	Reactive groups: 0

Topological Properties
Globularity: 0.106699	Sterimol/B1: 3.44282	Sterimol/B2: 3.60807	Sterimol/B3: 4.831
Sterimol/B4: 6.13507	Sterimol/L: 12.5866

Surface and Volume Properties
Accessible surface: 477.621	Positive charged surface: 235.368	Negative charged surface: 208.855	Volume: 262.5
Hydrophobic surface: 417.669	Hydrophilic surface: 59.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.