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KEYORGANICS-ZINC01668599

 MMsINC code: MMs02109803
Type: Neutral
Formula: C13H13N3O3
SMILES:   O(CC)C(=O)NC(=O)\C(=C\Nc1ccccc1)\C#N
InChI:   InChI=1/C13H13N3O3/c1-2-19-13(18)16-12(17)10(8-14)9-15-11-6-4-3-5-7-11/h3-7,9,15H,2H2,1H3,(H,16,17,18)/b10-9-

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Potential Energy
Epot(MMFF94)=41.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.80478  SlogP: 1.77868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00621338  Sterimol/B1: 2.45518  Sterimol/B2: 2.58808  Sterimol/B3: 3.94716
  Sterimol/B4: 6.49444  Sterimol/L: 17.4051 
 
 Surface and Volume Properties
  Accessible surface: 518.634  Positive charged surface: 293.278  Negative charged surface: 225.356  Volume: 245.625
  Hydrophobic surface: 327.763  Hydrophilic surface: 190.871
 
 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


MMs02109804
KEYORGANICS-ZINC01668599