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PUBCHEM-ZINC02047763

 MMsINC code: MMs02865561
Type: Neutral
Formula: C9H15N6O4P
SMILES:   P(O)(O)(=O)COC(Cn1c2nc(nc(N)c2nc1)N)C
InChI:   InChI=1/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.98303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.231 g/mol  logS: -1.22654  SlogP: -1.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326437  Sterimol/B1: 2.44462  Sterimol/B2: 4.02777  Sterimol/B3: 4.67711
  Sterimol/B4: 6.65721  Sterimol/L: 11.8748 
 
 Surface and Volume Properties
  Accessible surface: 477.542  Positive charged surface: 355.029  Negative charged surface: 122.513  Volume: 248.875
  Hydrophobic surface: 165.928  Hydrophilic surface: 311.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.