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PUBCHEM-ZINC04085880

 MMsINC code: MMs03089052
Type: Neutral
Formula: C6H9N5O3
SMILES:   O=C1NC(=NC(N)=C1[N+](=O)[O-])N(C)C
InChI:   InChI=1/C6H9N5O3/c1-10(2)6-8-4(7)3(11(13)14)5(12)9-6/h1-2H3,(H3,7,8,9,12)

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Potential Energy
Epot(MMFF94)=5.40301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.17 g/mol  logS: -1.27421  SlogP: -1.5617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214288  Sterimol/B1: 2.51376  Sterimol/B2: 2.52056  Sterimol/B3: 2.616
  Sterimol/B4: 5.94469  Sterimol/L: 11.3757 
 
 Surface and Volume Properties
  Accessible surface: 362.896  Positive charged surface: 251.128  Negative charged surface: 111.768  Volume: 162.625
  Hydrophobic surface: 147.518  Hydrophilic surface: 215.378
 
 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.