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PUBCHEM-ZINC02768011

 MMsINC code: MMs02920751
Type: Neutral
Formula: C18H20FN5O
SMILES:   Fc1ccc(cc1)Cn1nc(C)c(NC(=O)c2cn(nc2C)C)c1C
InChI:   InChI=1/C18H20FN5O/c1-11-16(10-23(4)21-11)18(25)20-17-12(2)22-24(13(17)3)9-14-5-7-15(19)8-6-14/h5-8,10H,9H2,1-4H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.39 g/mol  logS: -3.01802  SlogP: 3.60716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147699  Sterimol/B1: 2.16413  Sterimol/B2: 3.47597  Sterimol/B3: 6.59938
  Sterimol/B4: 7.41073  Sterimol/L: 16.6503 
 
 Surface and Volume Properties
  Accessible surface: 610.785  Positive charged surface: 385.779  Negative charged surface: 225.007  Volume: 326.25
  Hydrophobic surface: 525.893  Hydrophilic surface: 84.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.