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KEYORGANICS-ZINC00170381

 MMsINC code: MMs02093385
Type: Neutral
Formula: C9H10N2O3
SMILES:   Oc1nc(C)c(cc1C(=O)N)C(=O)C
InChI:   InChI=1/C9H10N2O3/c1-4-6(5(2)12)3-7(8(10)13)9(14)11-4/h3H,1-2H3,(H2,10,13)(H,11,14)

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Potential Energy
Epot(MMFF94)=55.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -0.95383  SlogP: 0.39712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301805  Sterimol/B1: 2.50116  Sterimol/B2: 2.50167  Sterimol/B3: 2.56918
  Sterimol/B4: 6.34279  Sterimol/L: 10.4534 
 
 Surface and Volume Properties
  Accessible surface: 372.398  Positive charged surface: 229.301  Negative charged surface: 143.097  Volume: 173.875
  Hydrophobic surface: 175.776  Hydrophilic surface: 196.622
 
 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.