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PUBCHEM-ZINC05932712

 MMsINC code: MMs03450633
Type: Neutral
Formula: C7H7N5O
SMILES:   O=C(N)c1c2-c(nc1)nc[nH]c2N
InChI:   InChI=1/C7H7N5O/c8-5-4-3(6(9)13)1-10-7(4)12-2-11-5/h1-2H,(H2,9,13)(H3,8,10,11,12)

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Potential Energy
Epot(MMFF94)=62.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.167 g/mol  logS: -2.09896  SlogP: -0.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592506  Sterimol/B1: 2.44621  Sterimol/B2: 2.99482  Sterimol/B3: 3.04961
  Sterimol/B4: 6.2036  Sterimol/L: 10.6607 
 
 Surface and Volume Properties
  Accessible surface: 339.785  Positive charged surface: 238.267  Negative charged surface: 96.6346  Volume: 152.375
  Hydrophobic surface: 108.049  Hydrophilic surface: 231.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.