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PUBCHEM-ZINC05500578

 MMsINC code: MMs03288250
Type: Neutral
Formula: C6H7N5O4
SMILES:   O=C1N=CNC(N=NC(=O)C)=C1N(O)O
InChI:   InChI=1/C6H7N5O4/c1-3(12)9-10-5-4(11(14)15)6(13)8-2-7-5/h2,14-15H,1H3,(H,7,8,13)/b10-9+

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Potential Energy
Epot(MMFF94)=61.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.153 g/mol  logS: -0.71542  SlogP: -0.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01021  Sterimol/B1: 2.32452  Sterimol/B2: 2.42021  Sterimol/B3: 4.49309
  Sterimol/B4: 5.2633  Sterimol/L: 12.2591 
 
 Surface and Volume Properties
  Accessible surface: 383.407  Positive charged surface: 242.6  Negative charged surface: 140.807  Volume: 167.125
  Hydrophobic surface: 128.788  Hydrophilic surface: 254.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.