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NCID-ZINC01693513

 MMsINC code: MMs02325021
Type: Neutral
Formula: C6H7N5O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(N)=N
InChI:   InChI=1/C6H7N5O3/c7-6(8)10-9-3-4-1-2-5(14-4)11(12)13/h1-3H,(H4,7,8,10)/b9-3+

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Potential Energy
Epot(MMFF94)=51.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.154 g/mol  logS: -2.77128  SlogP: 0.00477  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.43767e-07  Sterimol/B1: 2.09568  Sterimol/B2: 2.10004  Sterimol/B3: 4.32317
  Sterimol/B4: 4.59106  Sterimol/L: 13.6517 
 
 Surface and Volume Properties
  Accessible surface: 392.555  Positive charged surface: 210.919  Negative charged surface: 181.637  Volume: 161.625
  Hydrophobic surface: 103.342  Hydrophilic surface: 289.213
 
 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.