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PUBCHEM-ZINC04831730

 MMsINC code: MMs03177407
Type: Neutral
Formula: C13H20Cl2FN4O2P
SMILES:   ClCCN([PH](Oc1nc(N2CCCCC2)c(F)cn1)=O)CCCl
InChI:   InChI=1/C13H20Cl2FN4O2P/c14-4-8-20(9-5-15)23(21)22-13-17-10-11(16)12(18-13)19-6-2-1-3-7-19/h10,23H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.207 g/mol  logS: -3.76606  SlogP: 2.0839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0710132  Sterimol/B1: 2.55365  Sterimol/B2: 4.02002  Sterimol/B3: 4.7277
  Sterimol/B4: 8.37274  Sterimol/L: 17.0333 
 
 Surface and Volume Properties
  Accessible surface: 610.202  Positive charged surface: 352.176  Negative charged surface: 258.026  Volume: 320.5
  Hydrophobic surface: 388.271  Hydrophilic surface: 221.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.