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CHEMDIV-ZINC04315915

 MMsINC code: MMs00933712
Type: Neutral
Formula: C13H13N3O5
SMILES:   O(C)c1ccc(-n2nnc(C(OC)=O)c2C(OC)=O)cc1
InChI:   InChI=1/C13H13N3O5/c1-19-9-6-4-8(5-7-9)16-11(13(18)21-3)10(14-15-16)12(17)20-2/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=82.8077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.263 g/mol  logS: -2.17873  SlogP: 0.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339809  Sterimol/B1: 2.58546  Sterimol/B2: 3.48555  Sterimol/B3: 3.56152
  Sterimol/B4: 5.89328  Sterimol/L: 16.9179 
 
 Surface and Volume Properties
  Accessible surface: 510.709  Positive charged surface: 358.018  Negative charged surface: 152.69  Volume: 254.875
  Hydrophobic surface: 386.437  Hydrophilic surface: 124.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.