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NCID-ZINC01719678

 MMsINC code: MMs02344776
Type: Neutral
Formula: C8H10N4O3
SMILES:   O(C)c1cc(NC(N[N+](=O)[O-])=N)ccc1
InChI:   InChI=1/C8H10N4O3/c1-15-7-4-2-3-6(5-7)10-8(9)11-12(13)14/h2-5H,1H3,(H3,9,10,11)

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Potential Energy
Epot(MMFF94)=32.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.193 g/mol  logS: -2.55196  SlogP: 0.82317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031074  Sterimol/B1: 2.53062  Sterimol/B2: 2.61984  Sterimol/B3: 3.99074
  Sterimol/B4: 4.5097  Sterimol/L: 13.4303 
 
 Surface and Volume Properties
  Accessible surface: 399.046  Positive charged surface: 230.007  Negative charged surface: 169.039  Volume: 179.375
  Hydrophobic surface: 215.364  Hydrophilic surface: 183.682
 
 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.