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NCID-ZINC01565103

 MMsINC code: MMs02226702
Type: Neutral
Formula: C12H9N3O3
SMILES:   O1N2C(=NC(Oc3ccccc3)=NC2=O)C=C1C
InChI:   InChI=1/C12H9N3O3/c1-8-7-10-13-11(14-12(16)15(10)18-8)17-9-5-3-2-4-6-9/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=55.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -3.49558  SlogP: 2.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516657  Sterimol/B1: 2.89392  Sterimol/B2: 3.62494  Sterimol/B3: 3.62835
  Sterimol/B4: 3.92296  Sterimol/L: 14.9238 
 
 Surface and Volume Properties
  Accessible surface: 450.506  Positive charged surface: 237.347  Negative charged surface: 213.159  Volume: 211.75
  Hydrophobic surface: 340.458  Hydrophilic surface: 110.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.