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NANOSIN-ZINC04738338

 MMsINC code: MMs02210575
Type: Neutral
Formula: C19H13FN6O
SMILES:   Fc1cc\2c(NC(=O)/C/2=N/N=C(/Nc2ncccc2)\c2ncccc2)cc1
InChI:   InChI=1/C19H13FN6O/c20-12-7-8-14-13(11-12)17(19(27)23-14)25-26-18(15-5-1-3-9-21-15)24-16-6-2-4-10-22-16/h1-11H,(H,22,24,26)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.352 g/mol  logS: -4.34939  SlogP: 2.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323139  Sterimol/B1: 2.44775  Sterimol/B2: 2.74302  Sterimol/B3: 3.76292
  Sterimol/B4: 9.02127  Sterimol/L: 16.0798 
 
 Surface and Volume Properties
  Accessible surface: 584.529  Positive charged surface: 337.018  Negative charged surface: 247.512  Volume: 319.625
  Hydrophobic surface: 425.053  Hydrophilic surface: 159.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.