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NCID-ZINC05385072

 MMsINC code: MMs02457050
Type: Neutral
Formula: C8H7N5O2
SMILES:   O=[N+]([O-])c1ccc(N=NNCC#N)cc1
InChI:   InChI=1/C8H7N5O2/c9-5-6-10-12-11-7-1-3-8(4-2-7)13(14)15/h1-4H,6H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=58.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.177 g/mol  logS: -2.31871  SlogP: 1.70668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592552  Sterimol/B1: 2.37326  Sterimol/B2: 2.37684  Sterimol/B3: 2.53031
  Sterimol/B4: 5.21721  Sterimol/L: 15.6984 
 
 Surface and Volume Properties
  Accessible surface: 416.028  Positive charged surface: 194.447  Negative charged surface: 221.582  Volume: 178.125
  Hydrophobic surface: 216.092  Hydrophilic surface: 199.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.