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PUBCHEM-ZINC05929457

 MMsINC code: MMs03448439
Type: Neutral
Formula: C15H20N6O4P+
SMILES:   P(O)(O)(=O)COC(C[n+]1c2nc(nc(Nc3ccccc3)c2[nH]c1)N)C
InChI:   InChI=1/C15H19N6O4P/c1-10(25-9-26(22,23)24)7-21-8-17-12-13(19-15(16)20-14(12)21)18-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H5,16,18,19,20,22,23,24)/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.337 g/mol  logS: -3.10159  SlogP: 0.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130683  Sterimol/B1: 3.48725  Sterimol/B2: 4.34948  Sterimol/B3: 4.45013
  Sterimol/B4: 6.01757  Sterimol/L: 16.239 
 
 Surface and Volume Properties
  Accessible surface: 591.296  Positive charged surface: 418.827  Negative charged surface: 172.469  Volume: 328.375
  Hydrophobic surface: 315.937  Hydrophilic surface: 275.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 4
  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.