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PUBCHEM-ZINC06567924

 MMsINC code: MMs03801890
Type: Neutral
Formula: C12H12N2O3
SMILES:   O=C1NC(=O)N(C=C1)Cc1ccccc1CO
InChI:   InChI=1/C12H12N2O3/c15-8-10-4-2-1-3-9(10)7-14-6-5-11(16)13-12(14)17/h1-6,15H,7-8H2,(H,13,16,17)

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Potential Energy
Epot(MMFF94)=17.6979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.84598  SlogP: 1.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121153  Sterimol/B1: 2.47348  Sterimol/B2: 3.66703  Sterimol/B3: 3.9649
  Sterimol/B4: 5.97167  Sterimol/L: 12.9866 
 
 Surface and Volume Properties
  Accessible surface: 423.251  Positive charged surface: 246.284  Negative charged surface: 176.967  Volume: 211.875
  Hydrophobic surface: 245.619  Hydrophilic surface: 177.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.