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CHEMBLOCK-ZINC04625750

 MMsINC code: MMs00565586
Type: Tautomer
Formula: C17H13FN6
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1\C=N/Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H13FN6/c18-13-7-5-11(6-8-13)16-12(9-19-23-16)10-20-24-17-21-14-3-1-2-4-15(14)22-17/h1-10H,(H,19,23)(H2,21,22,24)/b20-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.331 g/mol  logS: -5.15455  SlogP: 3.5381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178589  Sterimol/B1: 2.7511  Sterimol/B2: 3.1567  Sterimol/B3: 4.39594
  Sterimol/B4: 5.015  Sterimol/L: 18.3547 
 
 Surface and Volume Properties
  Accessible surface: 557.856  Positive charged surface: 303.944  Negative charged surface: 253.912  Volume: 289.125
  Hydrophobic surface: 374.002  Hydrophilic surface: 183.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs00565585
CHEMBLOCK-ZINC04625750