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NCID-ZINC01614529

 MMsINC code: MMs02264371
Type: Neutral
Formula: C6H9N7
SMILES:   n1c(N)c2nnn(c2nc1N)CC
InChI:   InChI=1/C6H9N7/c1-2-13-5-3(11-12-13)4(7)9-6(8)10-5/h2H2,1H3,(H4,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-0.0880472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.187 g/mol  logS: -1.4  SlogP: -0.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596568  Sterimol/B1: 2.08279  Sterimol/B2: 3.44065  Sterimol/B3: 4.33715
  Sterimol/B4: 4.55798  Sterimol/L: 11.0923 
 
 Surface and Volume Properties
  Accessible surface: 366.53  Positive charged surface: 258.417  Negative charged surface: 108.112  Volume: 158.125
  Hydrophobic surface: 108.749  Hydrophilic surface: 257.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.