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IBS-ZINC00547247

 MMsINC code: MMs01752876
Type: Neutral
Formula: C13H12N4O4
SMILES:   O(C)c1cc(\C=N\NC(=O)C2=NNC(=O)C=C2)c(O)cc1
InChI:   InChI=1/C13H12N4O4/c1-21-9-2-4-11(18)8(6-9)7-14-17-13(20)10-3-5-12(19)16-15-10/h2-7,18H,1H3,(H,16,19)(H,17,20)/b14-7+

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Potential Energy
Epot(MMFF94)=113.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.263 g/mol  logS: -2.82395  SlogP: -0.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314169  Sterimol/B1: 2.35359  Sterimol/B2: 2.39458  Sterimol/B3: 2.96003
  Sterimol/B4: 5.15027  Sterimol/L: 18.431 
 
 Surface and Volume Properties
  Accessible surface: 518.416  Positive charged surface: 327.815  Negative charged surface: 190.601  Volume: 252.625
  Hydrophobic surface: 293.879  Hydrophilic surface: 224.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.