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PUBCHEM-ZINC05113000

 MMsINC code: MMs03201405
Type: Neutral
Formula: C7H17N5O2
SMILES:   OC(=O)C(N)CCCC\N=C(/NN)\N
InChI:   InChI=1/C7H17N5O2/c8-5(6(13)14)3-1-2-4-11-7(9)12-10/h5H,1-4,8,10H2,(H,13,14)(H3,9,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=30.6749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.246 g/mol  logS: -0.18352  SlogP: -1.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517826  Sterimol/B1: 2.85956  Sterimol/B2: 3.462  Sterimol/B3: 3.74609
  Sterimol/B4: 3.86457  Sterimol/L: 14.2563 
 
 Surface and Volume Properties
  Accessible surface: 446.043  Positive charged surface: 336.347  Negative charged surface: 109.696  Volume: 194.625
  Hydrophobic surface: 133.764  Hydrophilic surface: 312.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.