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PUBCHEM-ZINC05831032

 MMsINC code: MMs03405622
Type: Neutral
Formula: C9H13N5
SMILES:   N(/N=C(N)N)=C(/C)\c1ccc(N)cc1
InChI:   InChI=1/C9H13N5/c1-6(13-14-9(11)12)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3,(H4,11,12,14)/b13-6-

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Potential Energy
Epot(MMFF94)=28.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.94526  SlogP: 0.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515205  Sterimol/B1: 1.969  Sterimol/B2: 2.55049  Sterimol/B3: 3.0206
  Sterimol/B4: 7.31884  Sterimol/L: 12.536 
 
 Surface and Volume Properties
  Accessible surface: 412.499  Positive charged surface: 293.097  Negative charged surface: 119.402  Volume: 191.75
  Hydrophobic surface: 199.867  Hydrophilic surface: 212.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.