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NCID-ZINC01620412

 MMsINC code: MMs02268611
Type: Neutral
Formula: C13H18Cl2N8
SMILES:   Clc1nc(nc(NCCCCCNc2nc(nc(Cl)c2)N)c1)N
InChI:   InChI=1/C13H18Cl2N8/c14-8-6-10(22-12(16)20-8)18-4-2-1-3-5-19-11-7-9(15)21-13(17)23-11/h6-7H,1-5H2,(H3,16,18,20,22)(H3,17,19,21,23)

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Potential Energy
Epot(MMFF94)=-66.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.249 g/mol  logS: -4.54203  SlogP: 2.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00694346  Sterimol/B1: 2.37521  Sterimol/B2: 2.37581  Sterimol/B3: 4.29861
  Sterimol/B4: 4.68659  Sterimol/L: 21.1215 
 
 Surface and Volume Properties
  Accessible surface: 626.528  Positive charged surface: 378.218  Negative charged surface: 248.309  Volume: 312.5
  Hydrophobic surface: 326.902  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.