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PUBCHEM-ZINC00075856

 MMsINC code: MMs02631776
Type: Neutral
Formula: C7H9N7
SMILES:   n1n(c(cc1C)C)-c1nnc(nn1)N
InChI:   InChI=1/C7H9N7/c1-4-3-5(2)14(13-4)7-11-9-6(8)10-12-7/h3H,1-2H3,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=65.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.198 g/mol  logS: -1.50733  SlogP: -0.34866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147325  Sterimol/B1: 2.43543  Sterimol/B2: 2.51203  Sterimol/B3: 2.5139
  Sterimol/B4: 6.02906  Sterimol/L: 12.9983 
 
 Surface and Volume Properties
  Accessible surface: 386.306  Positive charged surface: 226.114  Negative charged surface: 160.192  Volume: 169.5
  Hydrophobic surface: 197.374  Hydrophilic surface: 188.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.