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NCID-ZINC01680620

 MMsINC code: MMs02314769
Type: Neutral
Formula: C7H9N5
SMILES:   n1c(nc2n(ncc2c1N)C)C
InChI:   InChI=1/C7H9N5/c1-4-10-6(8)5-3-9-12(2)7(5)11-4/h3H,1-2H3,(H2,8,10,11)

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Potential Energy
Epot(MMFF94)=21.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.2534  SlogP: 0.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311288  Sterimol/B1: 2.31794  Sterimol/B2: 2.51215  Sterimol/B3: 2.51297
  Sterimol/B4: 6.83946  Sterimol/L: 10.1963 
 
 Surface and Volume Properties
  Accessible surface: 353.814  Positive charged surface: 275.564  Negative charged surface: 73.4872  Volume: 155.25
  Hydrophobic surface: 234.223  Hydrophilic surface: 119.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.