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ENAMINE-ZINC03475102

 MMsINC code: MMs01463214
Type: Tautomer
Formula: C12H12N2O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)C1CC1
InChI:   InChI=1/C12H12N2O3/c15-11(9-5-6-9)14-13-7-8-1-3-10(4-2-8)12(16)17/h1-4,7,9H,5-6H2,(H,14,15)(H,16,17)/b13-7+

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Potential Energy
Epot(MMFF94)=66.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.04851  SlogP: 1.2449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014815  Sterimol/B1: 2.43714  Sterimol/B2: 2.5372  Sterimol/B3: 3.2481
  Sterimol/B4: 5.27823  Sterimol/L: 16.2549 
 
 Surface and Volume Properties
  Accessible surface: 466.891  Positive charged surface: 276.566  Negative charged surface: 190.325  Volume: 217.5
  Hydrophobic surface: 253.222  Hydrophilic surface: 213.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01463213
ENAMINE-ZINC03475102