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PUBCHEM-ZINC00412289

 MMsINC code: MMs02678553
Type: Neutral
Formula: C16H17FN6O2
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)NCCc1c(noc1C)C
InChI:   InChI=1/C16H17FN6O2/c1-10-14(11(2)25-21-10)7-8-18-15(24)9-23-20-16(19-22-23)12-3-5-13(17)6-4-12/h3-6H,7-9H2,1-2H3,(H,18,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.35 g/mol  logS: -3.48518  SlogP: 1.70931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049015  Sterimol/B1: 2.49846  Sterimol/B2: 2.49864  Sterimol/B3: 5.09028
  Sterimol/B4: 7.06188  Sterimol/L: 18.6054 
 
 Surface and Volume Properties
  Accessible surface: 611.333  Positive charged surface: 333.409  Negative charged surface: 277.924  Volume: 309.875
  Hydrophobic surface: 474.372  Hydrophilic surface: 136.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.