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NCID-ZINC04430628

 MMsINC code: MMs02388318
Type: Neutral
Formula: C6H9N7
SMILES:   [nH]1nc2c(nc(nc2N(C)C)N)n1
InChI:   InChI=1/C6H9N7/c1-13(2)5-3-4(11-12-10-3)8-6(7)9-5/h1-2H3,(H3,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=59.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.187 g/mol  logS: -1.38531  SlogP: -0.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686365  Sterimol/B1: 2.23904  Sterimol/B2: 3.483  Sterimol/B3: 3.96679
  Sterimol/B4: 5.90654  Sterimol/L: 9.6857 
 
 Surface and Volume Properties
  Accessible surface: 353.785  Positive charged surface: 282.89  Negative charged surface: 70.8955  Volume: 156.125
  Hydrophobic surface: 137.594  Hydrophilic surface: 216.191
 
 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.