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ASINEX-ZINC04976680

 MMsINC code: MMs00420287
Type: Neutral
Formula: C14H13N3O2
SMILES:   Oc1ccc(cc1)\C=C\1/C(=NN(CCC#N)C/1=O)C
InChI:   InChI=1/C14H13N3O2/c1-10-13(9-11-3-5-12(18)6-4-11)14(19)17(16-10)8-2-7-15/h3-6,9,18H,2,8H2,1H3/b13-9+

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Potential Energy
Epot(MMFF94)=81.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.53201  SlogP: 1.90738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510379  Sterimol/B1: 2.20629  Sterimol/B2: 2.32104  Sterimol/B3: 3.63828
  Sterimol/B4: 5.56868  Sterimol/L: 16.9764 
 
 Surface and Volume Properties
  Accessible surface: 481.87  Positive charged surface: 291.382  Negative charged surface: 190.488  Volume: 242.75
  Hydrophobic surface: 289.829  Hydrophilic surface: 192.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.