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PUBCHEM-ZINC00535449

 MMsINC code: MMs02700460
Type: Neutral
Formula: C15H10FN3O
SMILES:   Fc1ccc(cc1)\C=C(/C(=O)Nc1cccnc1)\C#N
InChI:   InChI=1/C15H10FN3O/c16-13-5-3-11(4-6-13)8-12(9-17)15(20)19-14-2-1-7-18-10-14/h1-8,10H,(H,19,20)/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.263 g/mol  logS: -3.28449  SlogP: 2.76638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117186  Sterimol/B1: 2.63331  Sterimol/B2: 2.81354  Sterimol/B3: 3.07884
  Sterimol/B4: 5.37085  Sterimol/L: 16.7879 
 
 Surface and Volume Properties
  Accessible surface: 485.221  Positive charged surface: 270.943  Negative charged surface: 214.277  Volume: 244.5
  Hydrophobic surface: 377.796  Hydrophilic surface: 107.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02700461
PUBCHEM-ZINC00535449