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NCID-ZINC01679089

 MMsINC code: MMs02313703
Type: Neutral
Formula: C13H7N3O4
SMILES:   O=C1N(C(=O)C=C1)c1nc(N2C(=O)C=CC2=O)ccc1
InChI:   InChI=1/C13H7N3O4/c17-10-4-5-11(18)15(10)8-2-1-3-9(14-8)16-12(19)6-7-13(16)20/h1-7H

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Potential Energy
Epot(MMFF94)=20.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.216 g/mol  logS: -3.0254  SlogP: -0.0596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000874768  Sterimol/B1: 2.17701  Sterimol/B2: 2.17963  Sterimol/B3: 2.56425
  Sterimol/B4: 7.00679  Sterimol/L: 14.2647 
 
 Surface and Volume Properties
  Accessible surface: 434.647  Positive charged surface: 202.183  Negative charged surface: 232.464  Volume: 224.375
  Hydrophobic surface: 271.281  Hydrophilic surface: 163.366
 
 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.