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PUBCHEM-ZINC05132063

 MMsINC code: MMs03207024
Type: Neutral
Formula: C7H8N4O5
SMILES:   O=C1NC(=O)N(C=2NC(=O)N(C1=2)CO)CO
InChI:   InChI=1/C7H8N4O5/c12-1-10-3-4(8-6(10)15)11(2-13)7(16)9-5(3)14/h12-13H,1-2H2,(H,8,15)(H,9,14,16)

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Potential Energy
Epot(MMFF94)=-12.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.164 g/mol  logS: 0.21007  SlogP: -2.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496684  Sterimol/B1: 2.23474  Sterimol/B2: 3.07826  Sterimol/B3: 4.43835
  Sterimol/B4: 4.59433  Sterimol/L: 11.5569 
 
 Surface and Volume Properties
  Accessible surface: 379.5  Positive charged surface: 248.602  Negative charged surface: 130.897  Volume: 174.125
  Hydrophobic surface: 62.9598  Hydrophilic surface: 316.5402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.