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NCID-ZINC01698843

 MMsINC code: MMs02329116
Type: Ionized
Formula: C16H10NO2-
SMILES:   O=C([O-])\C=C\c1ccccc1-c1ccccc1C#N
InChI:   InChI=1/C16H11NO2/c17-11-13-6-2-4-8-15(13)14-7-3-1-5-12(14)9-10-16(18)19/h1-10H,(H,18,19)/p-1/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.261 g/mol  logS: -4.89786  SlogP: 1.98838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24053  Sterimol/B1: 3.48625  Sterimol/B2: 3.50767  Sterimol/B3: 5.4073
  Sterimol/B4: 8.24025  Sterimol/L: 12.0093 
 
 Surface and Volume Properties
  Accessible surface: 476.107  Positive charged surface: 224.025  Negative charged surface: 251.831  Volume: 244.75
  Hydrophobic surface: 313.429  Hydrophilic surface: 162.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02329115
NCID-ZINC01698843