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KEYORGANICS-ZINC03048440

 MMsINC code: MMs02111616
Type: Neutral
Formula: C14H11N3O3
SMILES:   O(C(=O)C(=O)\C(=C/Nc1ccc(cc1)C#N)\C#N)CC
InChI:   InChI=1/C14H11N3O3/c1-2-20-14(19)13(18)11(8-16)9-17-12-5-3-10(7-15)4-6-12/h3-6,9,17H,2H2,1H3/b11-9+

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Potential Energy
Epot(MMFF94)=78.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.26 g/mol  logS: -3.25853  SlogP: 1.50987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00496194  Sterimol/B1: 2.37514  Sterimol/B2: 2.37587  Sterimol/B3: 3.03691
  Sterimol/B4: 6.11208  Sterimol/L: 18.9577 
 
 Surface and Volume Properties
  Accessible surface: 518.231  Positive charged surface: 269.316  Negative charged surface: 248.914  Volume: 255.5
  Hydrophobic surface: 274.419  Hydrophilic surface: 243.812
 
 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.