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PEAKDALE-ZINC01740190

 MMsINC code: MMs02614762
Type: Neutral
Formula: C16H15FN6
SMILES:   Fc1cc2N=C(NCCCn3ccnc3)c3n(-c2cc1)ccn3
InChI:   InChI=1/C16H15FN6/c17-12-2-3-14-13(10-12)21-15(16-20-6-9-23(14)16)19-4-1-7-22-8-5-18-11-22/h2-3,5-6,8-11H,1,4,7H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.336 g/mol  logS: -2.74737  SlogP: 2.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271026  Sterimol/B1: 3.44549  Sterimol/B2: 3.7724  Sterimol/B3: 3.80791
  Sterimol/B4: 7.65988  Sterimol/L: 17.3918 
 
 Surface and Volume Properties
  Accessible surface: 551.347  Positive charged surface: 378.333  Negative charged surface: 173.014  Volume: 287.375
  Hydrophobic surface: 451.063  Hydrophilic surface: 100.284
 
 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


MMs02614763
PEAKDALE-ZINC01740190