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ENAMINE-ZINC01465760

 MMsINC code: MMs01241187
Type: Neutral
Formula: C20H14FN3
SMILES:   Fc1ccc(Nc2nnc(c3c2cccc3)-c2ccccc2)cc1
InChI:   InChI=1/C20H14FN3/c21-15-10-12-16(13-11-15)22-20-18-9-5-4-8-17(18)19(23-24-20)14-6-2-1-3-7-14/h1-13H,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.351 g/mol  logS: -6.61918  SlogP: 5.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316458  Sterimol/B1: 2.77077  Sterimol/B2: 2.92477  Sterimol/B3: 3.03851
  Sterimol/B4: 8.28659  Sterimol/L: 15.9405 
 
 Surface and Volume Properties
  Accessible surface: 553.273  Positive charged surface: 269.108  Negative charged surface: 270.014  Volume: 298.5
  Hydrophobic surface: 508.461  Hydrophilic surface: 44.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.