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CHEMDIV-ZINC06747063

 MMsINC code: MMs01009699
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C)c1cc(ccc1OC)C1=NNC(=O)C=C1
InChI:   InChI=1/C12H12N2O3/c1-16-10-5-3-8(7-11(10)17-2)9-4-6-12(15)14-13-9/h3-7H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=91.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.82447  SlogP: 1.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011632  Sterimol/B1: 2.34794  Sterimol/B2: 2.37288  Sterimol/B3: 2.38139
  Sterimol/B4: 7.21813  Sterimol/L: 14.48 
 
 Surface and Volume Properties
  Accessible surface: 450.06  Positive charged surface: 304.064  Negative charged surface: 145.997  Volume: 212.875
  Hydrophobic surface: 324.218  Hydrophilic surface: 125.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.