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PUBCHEM-ZINC05939100

 MMsINC code: MMs03453237
Type: Neutral
Formula: C14H17N6O4P
SMILES:   P(O)(O)(=O)COCCn1c2nc(nc(Nc3ccccc3)c2nc1)N
InChI:   InChI=1/C14H17N6O4P/c15-14-18-12(17-10-4-2-1-3-5-10)11-13(19-14)20(8-16-11)6-7-24-9-25(21,22)23/h1-5,8H,6-7,9H2,(H2,21,22,23)(H3,15,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.302 g/mol  logS: -2.79877  SlogP: 0.5001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627938  Sterimol/B1: 3.07472  Sterimol/B2: 4.11909  Sterimol/B3: 4.72115
  Sterimol/B4: 5.24439  Sterimol/L: 18.3737 
 
 Surface and Volume Properties
  Accessible surface: 601.89  Positive charged surface: 400.345  Negative charged surface: 201.545  Volume: 311.75
  Hydrophobic surface: 328.198  Hydrophilic surface: 273.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.