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ASINEX-ZINC04947268

 MMsINC code: MMs00410803
Type: Neutral
Formula: C11H10N2O2
SMILES:   Oc1ccccc1C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C11H10N2O2/c1-7-6-10(15)13-11(12-7)8-4-2-3-5-9(8)14/h2-6,14H,1H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=36.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.37871  SlogP: 1.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114679  Sterimol/B1: 2.10768  Sterimol/B2: 2.47658  Sterimol/B3: 2.50378
  Sterimol/B4: 6.41075  Sterimol/L: 12.2449 
 
 Surface and Volume Properties
  Accessible surface: 392.544  Positive charged surface: 227.145  Negative charged surface: 165.399  Volume: 188
  Hydrophobic surface: 279.65  Hydrophilic surface: 112.894
 
 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.