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PUBCHEM-ZINC01529994

 MMsINC code: MMs02813192
Type: Ionized
Formula: C6H8N3O4P-2
SMILES:   P(OCc1cnc(nc1N)C)(=O)([O-])[O-]
InChI:   InChI=1/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.121 g/mol  logS: -0.01381  SlogP: -2.09128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364464  Sterimol/B1: 3.05857  Sterimol/B2: 3.1197  Sterimol/B3: 3.26153
  Sterimol/B4: 5.08929  Sterimol/L: 12.3241 
 
 Surface and Volume Properties
  Accessible surface: 390.008  Positive charged surface: 206.271  Negative charged surface: 183.737  Volume: 169
  Hydrophobic surface: 150.557  Hydrophilic surface: 239.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02813191
PUBCHEM-ZINC01529994