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KEYORGANICS-ZINC04025480

 MMsINC code: MMs02117539
Type: Tautomer
Formula: C16H14FN3
SMILES:   Fc1ccc(NCc2ccc(-n3ccnc3)cc2)cc1
InChI:   InChI=1/C16H14FN3/c17-14-3-5-15(6-4-14)19-11-13-1-7-16(8-2-13)20-10-9-18-12-20/h1-10,12,19H,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.307 g/mol  logS: -3.56631  SlogP: 3.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589908  Sterimol/B1: 2.41385  Sterimol/B2: 3.02837  Sterimol/B3: 4.15611
  Sterimol/B4: 4.83908  Sterimol/L: 17.7511 
 
 Surface and Volume Properties
  Accessible surface: 506.299  Positive charged surface: 292.983  Negative charged surface: 213.316  Volume: 262.125
  Hydrophobic surface: 450.529  Hydrophilic surface: 55.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02117538
KEYORGANICS-ZINC04025480