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NCID-ZINC01614530

 MMsINC code: MMs02264372
Type: Neutral
Formula: C8H13N7
SMILES:   n1c(N(C)C)c2nnn(c2nc1N)CC
InChI:   InChI=1/C8H13N7/c1-4-15-7-5(12-13-15)6(14(2)3)10-8(9)11-7/h4H2,1-3H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=52.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.241 g/mol  logS: -1.60653  SlogP: 0.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617861  Sterimol/B1: 2.17338  Sterimol/B2: 3.66467  Sterimol/B3: 3.81784
  Sterimol/B4: 5.50852  Sterimol/L: 12.7686 
 
 Surface and Volume Properties
  Accessible surface: 414.418  Positive charged surface: 328.381  Negative charged surface: 86.0371  Volume: 193.875
  Hydrophobic surface: 242.719  Hydrophilic surface: 171.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.