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PUBCHEM-ZINC05116981

 MMsINC code: MMs03204616
Type: Neutral
Formula: C7H5N5O2
SMILES:   O=C1N=C(Nc2ncc(nc12)C=O)N
InChI:   InChI=1/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14)

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Potential Energy
Epot(MMFF94)=37.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.15 g/mol  logS: -0.24559  SlogP: -0.8305  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.81625e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09874  Sterimol/B3: 2.27468
  Sterimol/B4: 5.99339  Sterimol/L: 11.8148 
 
 Surface and Volume Properties
  Accessible surface: 342.021  Positive charged surface: 224.767  Negative charged surface: 117.254  Volume: 154.875
  Hydrophobic surface: 60.584  Hydrophilic surface: 281.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.