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PUBCHEM-ZINC05852572

 MMsINC code: MMs03417676
Type: Neutral
Formula: C11H16N5O4P
SMILES:   P(O)(O)(=O)COCCn1c2ncnc(NCC=C)c2nc1
InChI:   InChI=1/C11H16N5O4P/c1-2-3-12-10-9-11(14-6-13-10)16(7-15-9)4-5-20-8-21(17,18)19/h2,6-7H,1,3-5,8H2,(H,12,13,14)(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.254 g/mol  logS: -1.14852  SlogP: -0.2278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727709  Sterimol/B1: 2.37838  Sterimol/B2: 2.79532  Sterimol/B3: 4.91874
  Sterimol/B4: 6.11546  Sterimol/L: 17.2899 
 
 Surface and Volume Properties
  Accessible surface: 559.354  Positive charged surface: 391.828  Negative charged surface: 167.526  Volume: 269.375
  Hydrophobic surface: 264.252  Hydrophilic surface: 295.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.