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NCID-ZINC04772294

 MMsINC code: MMs02403040
Type: Neutral
Formula: C8H11N5O3
SMILES:   O=C1NC(=NC(\C=C\N(C)C)=C1[N+](=O)[O-])N
InChI:   InChI=1/C8H11N5O3/c1-12(2)4-3-5-6(13(15)16)7(14)11-8(9)10-5/h3-4H,1-2H3,(H3,9,10,11,14)/b4-3-

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Potential Energy
Epot(MMFF94)=68.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.208 g/mol  logS: -1.90933  SlogP: -1.0055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12708  Sterimol/B1: 2.31139  Sterimol/B2: 4.71264  Sterimol/B3: 4.89475
  Sterimol/B4: 4.90977  Sterimol/L: 11.0019 
 
 Surface and Volume Properties
  Accessible surface: 389.393  Positive charged surface: 257.576  Negative charged surface: 131.817  Volume: 190.5
  Hydrophobic surface: 180.197  Hydrophilic surface: 209.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.