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PUBCHEM-ZINC00564217

 MMsINC code: MMs02704602
Type: Tautomer
Formula: C11H10N2O2
SMILES:   O=C(\C=C(\O)/Nc1cc(ccc1)C#N)C
InChI:   InChI=1/C11H10N2O2/c1-8(14)5-11(15)13-10-4-2-3-9(6-10)7-12/h2-6,13,15H,1H3/b11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.10684  SlogP: 1.95858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108683  Sterimol/B1: 2.52933  Sterimol/B2: 3.53704  Sterimol/B3: 4.03461
  Sterimol/B4: 4.77095  Sterimol/L: 13.1316 
 
 Surface and Volume Properties
  Accessible surface: 413.022  Positive charged surface: 227.781  Negative charged surface: 185.241  Volume: 196.125
  Hydrophobic surface: 254.889  Hydrophilic surface: 158.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02704601
PUBCHEM-ZINC00564217