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CHEMSTAR-ZINC00358201

 MMsINC code: MMs01074839
Type: Neutral
Formula: C12H14N2O3
SMILES:   Oc1ccc(cc1NN=C(C(=O)C)C(=O)C)C
InChI:   InChI=1/C12H14N2O3/c1-7-4-5-11(17)10(6-7)13-14-12(8(2)15)9(3)16/h4-6,13,17H,1-3H3

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Potential Energy
Epot(MMFF94)=71.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -2.3272  SlogP: 1.64652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425005  Sterimol/B1: 2.71587  Sterimol/B2: 3.07784  Sterimol/B3: 3.62093
  Sterimol/B4: 6.73489  Sterimol/L: 12.4549 
 
 Surface and Volume Properties
  Accessible surface: 468.306  Positive charged surface: 262.703  Negative charged surface: 205.603  Volume: 226.375
  Hydrophobic surface: 338.292  Hydrophilic surface: 130.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.