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PUBCHEM-ZINC05560094

 MMsINC code: MMs03307079
Type: Neutral
Formula: C13H15ClN8
SMILES:   Clc1ccc(nc1)NC(n1ncnc1)CC(n1ncnc1)C
InChI:   InChI=1/C13H15ClN8/c1-10(21-8-15-6-18-21)4-13(22-9-16-7-19-22)20-12-3-2-11(14)5-17-12/h2-3,5-10,13H,4H2,1H3,(H,17,20)/t10-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=65.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.772 g/mol  logS: -1.95216  SlogP: 2.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163203  Sterimol/B1: 2.09886  Sterimol/B2: 3.62819  Sterimol/B3: 5.18814
  Sterimol/B4: 7.4192  Sterimol/L: 15.4777 
 
 Surface and Volume Properties
  Accessible surface: 542.517  Positive charged surface: 346.511  Negative charged surface: 196.007  Volume: 288
  Hydrophobic surface: 344.283  Hydrophilic surface: 198.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.