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PEAKDALE-ZINC01740190

 MMsINC code: MMs02614763
Type: Tautomer
Formula: C16H17FN6+2
SMILES:   Fc1cc2N=C(NCCCn3cc[nH+]c3)c3[nH+]ccn3-c2cc1
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)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.352 g/mol  logS: -2.69859  SlogP: 1.3841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263961  Sterimol/B1: 3.57683  Sterimol/B2: 3.60455  Sterimol/B3: 3.82385
  Sterimol/B4: 7.51481  Sterimol/L: 17.7304 
 
 Surface and Volume Properties
  Accessible surface: 568.055  Positive charged surface: 465.23  Negative charged surface: 102.825  Volume: 295.25
  Hydrophobic surface: 343.922  Hydrophilic surface: 224.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs02614762
PEAKDALE-ZINC01740190