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PUBCHEM-ZINC05423899

 MMsINC code: MMs03265532
Type: Neutral
Formula: C7H12N6O
SMILES:   O=C(N)c1[nH]cnc1NN=NCCC
InChI:   InChI=1/C7H12N6O/c1-2-3-11-13-12-7-5(6(8)14)9-4-10-7/h4H,2-3H2,1H3,(H2,8,14)(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=-8.19052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.214 g/mol  logS: -1.00061  SlogP: 0.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236868  Sterimol/B1: 2.57776  Sterimol/B2: 3.44284  Sterimol/B3: 4.04116
  Sterimol/B4: 4.6933  Sterimol/L: 14.1908 
 
 Surface and Volume Properties
  Accessible surface: 424.032  Positive charged surface: 304.348  Negative charged surface: 119.684  Volume: 181.375
  Hydrophobic surface: 215.265  Hydrophilic surface: 208.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.