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PUBCHEM-ZINC05884346

 MMsINC code: MMs03428000
Type: Neutral
Formula: C12H21N6O4P
SMILES:   P(OCC)(OCC)(=O)COCCn1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C12H21N6O4P/c1-3-21-23(19,22-4-2)8-20-6-5-18-7-15-9-10(13)16-12(14)17-11(9)18/h7H,3-6,8H2,1-2H3,(H4,13,14,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.312 g/mol  logS: -2.24411  SlogP: 0.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093746  Sterimol/B1: 2.48699  Sterimol/B2: 3.40742  Sterimol/B3: 4.78984
  Sterimol/B4: 7.56651  Sterimol/L: 16.6298 
 
 Surface and Volume Properties
  Accessible surface: 598.895  Positive charged surface: 456.924  Negative charged surface: 141.971  Volume: 306
  Hydrophobic surface: 308.016  Hydrophilic surface: 290.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.