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IBS-ZINC02228193

 MMsINC code: MMs01809338
Type: Neutral
Formula: C17H15FN4
SMILES:   Fc1ccccc1C1n2ncnc2NC(C1)c1ccccc1
InChI:   InChI=1/C17H15FN4/c18-14-9-5-4-8-13(14)16-10-15(12-6-2-1-3-7-12)21-17-19-11-20-22(16)17/h1-9,11,15-16H,10H2,(H,19,20,21)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.333 g/mol  logS: -4.45698  SlogP: 3.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158388  Sterimol/B1: 2.81165  Sterimol/B2: 3.61297  Sterimol/B3: 4.52148
  Sterimol/B4: 7.19799  Sterimol/L: 14.1873 
 
 Surface and Volume Properties
  Accessible surface: 518.414  Positive charged surface: 303.53  Negative charged surface: 214.884  Volume: 278.75
  Hydrophobic surface: 418.188  Hydrophilic surface: 100.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.