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NCID-ZINC01606646

 MMsINC code: MMs02258577
Type: Neutral
Formula: C13H14N4O5
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\Cc1c([O-])c([nH+]cc1CO)C
InChI:   InChI=1/C13H14N4O5/c1-6-10(19)8(7(5-18)2-15-6)3-14-4-9-11(20)16-13(22)17-12(9)21/h2,4,18-19H,3,5H2,1H3,(H3,16,17,20,21,22)/b14-4+

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Potential Energy
Epot(MMFF94)=25.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.278 g/mol  logS: -0.98153  SlogP: 0.15782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925163  Sterimol/B1: 2.39656  Sterimol/B2: 2.86044  Sterimol/B3: 4.41967
  Sterimol/B4: 7.55073  Sterimol/L: 14.7024 
 
 Surface and Volume Properties
  Accessible surface: 511.848  Positive charged surface: 351.32  Negative charged surface: 160.528  Volume: 262.125
  Hydrophobic surface: 177.822  Hydrophilic surface: 334.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  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.