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NCID-ZINC00402698

 MMsINC code: MMs02216615
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=C1NNC(=O)c2c1cc(N)cc2
InChI:   InChI=1/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=49.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -1.65878  SlogP: -0.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49033e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 3.01841
  Sterimol/B4: 5.69219  Sterimol/L: 10.5904 
 
 Surface and Volume Properties
  Accessible surface: 331.013  Positive charged surface: 198.467  Negative charged surface: 132.546  Volume: 152.75
  Hydrophobic surface: 115.889  Hydrophilic surface: 215.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.