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NCID-ZINC04974803

 MMsINC code: MMs02422852
Type: Neutral
Formula: C8H9N5O3
SMILES:   O(C)c1ncnc(N(CC#N)C)c1[N+](=O)[O-]
InChI:   InChI=1/C8H9N5O3/c1-12(4-3-9)7-6(13(14)15)8(16-2)11-5-10-7/h5H,4H2,1-2H3

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Potential Energy
Epot(MMFF94)=75.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -2.05565  SlogP: 0.353184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122165  Sterimol/B1: 2.3348  Sterimol/B2: 4.3704  Sterimol/B3: 4.75534
  Sterimol/B4: 4.80725  Sterimol/L: 13.2903 
 
 Surface and Volume Properties
  Accessible surface: 420.22  Positive charged surface: 283.288  Negative charged surface: 136.932  Volume: 191.375
  Hydrophobic surface: 206.56  Hydrophilic surface: 213.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.