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PUBCHEM-ZINC04616570

 MMsINC code: MMs03142090
Type: Neutral
Formula: C16H10N2O3
SMILES:   o1c(ccc1C=C(C#N)C#N)-c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C16H10N2O3/c1-10-2-3-12(7-14(10)16(19)20)15-5-4-13(21-15)6-11(8-17)9-18/h2-7H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.267 g/mol  logS: -5.21866  SlogP: 3.38379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00434524  Sterimol/B1: 2.11596  Sterimol/B2: 2.50681  Sterimol/B3: 4.71874
  Sterimol/B4: 5.41696  Sterimol/L: 15.407 
 
 Surface and Volume Properties
  Accessible surface: 495.648  Positive charged surface: 261.255  Negative charged surface: 234.393  Volume: 258.125
  Hydrophobic surface: 282.186  Hydrophilic surface: 213.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03142091
PUBCHEM-ZINC04616570