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PUBCHEM-ZINC01484127

 MMsINC code: MMs02812167
Type: Neutral
Formula: C6H8N4O4
SMILES:   O(NC(=O)Cn1ccnc1[N+](=O)[O-])C
InChI:   InChI=1/C6H8N4O4/c1-14-8-5(11)4-9-3-2-7-6(9)10(12)13/h2-3H,4H2,1H3,(H,8,11)

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Potential Energy
Epot(MMFF94)=58.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: -1.70221  SlogP: -0.2647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720061  Sterimol/B1: 2.69649  Sterimol/B2: 3.41659  Sterimol/B3: 3.87199
  Sterimol/B4: 4.92473  Sterimol/L: 12.3683 
 
 Surface and Volume Properties
  Accessible surface: 384.121  Positive charged surface: 238.978  Negative charged surface: 145.142  Volume: 163.875
  Hydrophobic surface: 202.152  Hydrophilic surface: 181.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.