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NCID-ZINC04721582

 MMsINC code: MMs02397129
Type: Neutral
Formula: C12H10N6O2
SMILES:   O=[N+]([O-])c1ccc(N=Nc2ccc(NN=N)cc2)cc1
InChI:   InChI=1/C12H10N6O2/c13-17-16-11-3-1-9(2-4-11)14-15-10-5-7-12(8-6-10)18(19)20/h1-8H,(H2,13,16)/b15-14+

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Potential Energy
Epot(MMFF94)=73.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.252 g/mol  logS: -3.94013  SlogP: 4.36807  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.11573e-07  Sterimol/B1: 1.95944  Sterimol/B2: 2.09711  Sterimol/B3: 2.10551
  Sterimol/B4: 6.13877  Sterimol/L: 18.0778 
 
 Surface and Volume Properties
  Accessible surface: 499.984  Positive charged surface: 215.682  Negative charged surface: 284.302  Volume: 236.875
  Hydrophobic surface: 327.643  Hydrophilic surface: 172.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.