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PUBCHEM-ZINC06854968

 MMsINC code: MMs03874663
Type: Neutral
Formula: C13H16N4
SMILES:   [nH]1c2c(nc1N\N=C(\CCC=C)/C)cccc2
InChI:   InChI=1/C13H16N4/c1-3-4-7-10(2)16-17-13-14-11-8-5-6-9-12(11)15-13/h3,5-6,8-9H,1,4,7H2,2H3,(H2,14,15,17)/b16-10-

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Potential Energy
Epot(MMFF94)=47.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.299 g/mol  logS: -3.45358  SlogP: 3.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284555  Sterimol/B1: 2.07662  Sterimol/B2: 2.76703  Sterimol/B3: 2.94968
  Sterimol/B4: 8.12629  Sterimol/L: 14.4956 
 
 Surface and Volume Properties
  Accessible surface: 495.703  Positive charged surface: 301.132  Negative charged surface: 194.571  Volume: 237.625
  Hydrophobic surface: 365.994  Hydrophilic surface: 129.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.