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KEYORGANICS-ZINC04038425

 MMsINC code: MMs02117895
Type: Neutral
Formula: C8H11N5
SMILES:   n1n(C)c(\N=C\N(C)C)c(c1)C#N
InChI:   InChI=1/C8H11N5/c1-12(2)6-10-8-7(4-9)5-11-13(8)3/h5-6H,1-3H3/b10-6+

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Potential Energy
Epot(MMFF94)=29.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -0.46427  SlogP: 0.872384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148968  Sterimol/B1: 2.05331  Sterimol/B2: 3.3779  Sterimol/B3: 3.64662
  Sterimol/B4: 7.99457  Sterimol/L: 11.0999 
 
 Surface and Volume Properties
  Accessible surface: 406.055  Positive charged surface: 329.039  Negative charged surface: 77.0155  Volume: 180.75
  Hydrophobic surface: 302.334  Hydrophilic surface: 103.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.