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PUBCHEM-ZINC05882099

 MMsINC code: MMs03426908
Type: Neutral
Formula: C11H19N6O4P
SMILES:   P(OC(C)C)(O)(=O)COCCn1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C11H19N6O4P/c1-7(2)21-22(18,19)6-20-4-3-17-5-14-8-9(12)15-11(13)16-10(8)17/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H4,12,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.285 g/mol  logS: -1.89893  SlogP: -0.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102565  Sterimol/B1: 4.06167  Sterimol/B2: 4.17357  Sterimol/B3: 4.40753
  Sterimol/B4: 4.41513  Sterimol/L: 16.8555 
 
 Surface and Volume Properties
  Accessible surface: 584.151  Positive charged surface: 435.519  Negative charged surface: 148.632  Volume: 284.625
  Hydrophobic surface: 264.775  Hydrophilic surface: 319.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.