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PUBCHEM-ZINC06524674

 MMsINC code: MMs03782717
Type: Neutral
Formula: C9H14N5O5P
SMILES:   P(O)(O)(=O)COC(Cn1c2nc(ncc2nc1)N)CO
InChI:   InChI=1/C9H14N5O5P/c10-9-11-1-7-8(13-9)14(4-12-7)2-6(3-15)19-5-20(16,17)18/h1,4,6,15H,2-3,5H2,(H2,10,11,13)(H2,16,17,18)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.38599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.215 g/mol  logS: -0.66465  SlogP: -1.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323498  Sterimol/B1: 3.04262  Sterimol/B2: 4.64565  Sterimol/B3: 4.99925
  Sterimol/B4: 5.54321  Sterimol/L: 11.1365 
 
 Surface and Volume Properties
  Accessible surface: 489.186  Positive charged surface: 351.437  Negative charged surface: 137.749  Volume: 245.25
  Hydrophobic surface: 185.759  Hydrophilic surface: 303.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.