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NCID-ZINC01614230

 MMsINC code: MMs02264143
Type: Neutral
Formula: C11H14Cl2N8
SMILES:   Clc1nc(nc(NCCCNc2nc(nc(Cl)c2)N)c1)N
InChI:   InChI=1/C11H14Cl2N8/c12-6-4-8(20-10(14)18-6)16-2-1-3-17-9-5-7(13)19-11(15)21-9/h4-5H,1-3H2,(H3,14,16,18,20)(H3,15,17,19,21)

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Potential Energy
Epot(MMFF94)=-68.8822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.195 g/mol  logS: -4.13849  SlogP: 1.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00643445  Sterimol/B1: 2.37506  Sterimol/B2: 2.37585  Sterimol/B3: 4.29885
  Sterimol/B4: 4.68709  Sterimol/L: 18.6223 
 
 Surface and Volume Properties
  Accessible surface: 566.312  Positive charged surface: 323.661  Negative charged surface: 242.651  Volume: 276.75
  Hydrophobic surface: 266.686  Hydrophilic surface: 299.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.