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CHEMDIV-ZINC00264926

 MMsINC code: MMs00848082
Type: Neutral
Formula: C9H6N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)c2c1ccnc2
InChI:   InChI=1/C9H6N2O4/c12-7(13)4-11-8(14)5-1-2-10-3-6(5)9(11)15/h1-3H,4H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=18.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -0.67243  SlogP: -0.2378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695959  Sterimol/B1: 2.73883  Sterimol/B2: 2.91586  Sterimol/B3: 3.25747
  Sterimol/B4: 5.30712  Sterimol/L: 12.2671 
 
 Surface and Volume Properties
  Accessible surface: 370.49  Positive charged surface: 231.894  Negative charged surface: 138.596  Volume: 168.875
  Hydrophobic surface: 174.348  Hydrophilic surface: 196.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00848083
CHEMDIV-ZINC00264926