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PUBCHEM-ZINC05192983

 MMsINC code: MMs03222570
Type: Neutral
Formula: C8H13N5
SMILES:   [nH]1nc(NCCCC)c(C#N)c1N
InChI:   InChI=1/C8H13N5/c1-2-3-4-11-8-6(5-9)7(10)12-13-8/h2-4H2,1H3,(H4,10,11,12,13)

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Potential Energy
Epot(MMFF94)=17.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.227 g/mol  logS: -1.35591  SlogP: 1.07558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205885  Sterimol/B1: 2.37617  Sterimol/B2: 2.3765  Sterimol/B3: 3.94611
  Sterimol/B4: 4.85723  Sterimol/L: 14.1405 
 
 Surface and Volume Properties
  Accessible surface: 414.781  Positive charged surface: 288.008  Negative charged surface: 126.773  Volume: 182.25
  Hydrophobic surface: 180.84  Hydrophilic surface: 233.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.