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PUBCHEM-ZINC06411126

 MMsINC code: MMs03714380
Type: Neutral
Formula: C12H20N3O6P
SMILES:   P(OCC)(O)(=O)COCC1OC(N2C=CC(=NC2=O)N)CC1
InChI:   InChI=1/C12H20N3O6P/c1-2-20-22(17,18)8-19-7-9-3-4-11(21-9)15-6-5-10(13)14-12(15)16/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,18)(H2,13,14,16)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.281 g/mol  logS: -0.93458  SlogP: -0.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643603  Sterimol/B1: 3.01936  Sterimol/B2: 3.9839  Sterimol/B3: 4.01933
  Sterimol/B4: 6.85794  Sterimol/L: 16.3455 
 
 Surface and Volume Properties
  Accessible surface: 576.233  Positive charged surface: 406.538  Negative charged surface: 169.695  Volume: 286.625
  Hydrophobic surface: 343.562  Hydrophilic surface: 232.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.