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CHEMDIV-ZINC00241263

 MMsINC code: MMs00845332
Type: Neutral
Formula: C15H8N2O3
SMILES:   O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H8N2O3/c16-8-11-3-6-14(7-12(11)9-17)20-13-4-1-10(2-5-13)15(18)19/h1-7H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.24 g/mol  logS: -3.83885  SlogP: 2.92047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10508  Sterimol/B1: 3.03207  Sterimol/B2: 3.53171  Sterimol/B3: 4.96941
  Sterimol/B4: 5.11707  Sterimol/L: 15.7677 
 
 Surface and Volume Properties
  Accessible surface: 484.761  Positive charged surface: 236.614  Negative charged surface: 248.147  Volume: 243.125
  Hydrophobic surface: 245.053  Hydrophilic surface: 239.708
 
 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


MMs00845333
CHEMDIV-ZINC00241263