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NCID-ZINC05085350

 MMsINC code: MMs02438771
Type: Neutral
Formula: C7H5N4O3+
SMILES:   O=C(N)c1cc([N+](=O)[O-])ccc1[N+]#N
InChI:   InChI=1/C7H4N4O3/c8-7(12)5-3-4(11(13)14)1-2-6(5)10-9/h1-3H,(H-,8,12)/p+1

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Potential Energy
Epot(MMFF94)=41.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.142 g/mol  logS: -2.46785  SlogP: 1.17828  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.95504e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0984  Sterimol/B3: 3.86335
  Sterimol/B4: 5.31227  Sterimol/L: 10.5397 
 
 Surface and Volume Properties
  Accessible surface: 347.167  Positive charged surface: 135.427  Negative charged surface: 211.74  Volume: 153.125
  Hydrophobic surface: 113.805  Hydrophilic surface: 233.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.