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PUBCHEM-ZINC06295182

 MMsINC code: MMs03663913
Type: Neutral
Formula: C12H13N5O4
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C=N\c1nc(cc(O)n1)C
InChI:   InChI=1/C12H13N5O4/c1-6-4-8(18)15-11(14-6)13-5-7-9(19)16(2)12(21)17(3)10(7)20/h4-5,19H,1-3H3,(H,14,15,18)/b13-5+

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Potential Energy
Epot(MMFF94)=0.0643363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -1.89243  SlogP: 0.48632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104906  Sterimol/B1: 2.50719  Sterimol/B2: 2.61376  Sterimol/B3: 3.17835
  Sterimol/B4: 6.50388  Sterimol/L: 14.9582 
 
 Surface and Volume Properties
  Accessible surface: 513.409  Positive charged surface: 374.616  Negative charged surface: 138.793  Volume: 251.625
  Hydrophobic surface: 296.289  Hydrophilic surface: 217.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.