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PUBCHEM-ZINC06584763

 MMsINC code: MMs03809494
Type: Neutral
Formula: C6H8N3O4P
SMILES:   P(O)(O)(=O)\C=C\N1C=CC(=NC1=O)N
InChI:   InChI=1/C6H8N3O4P/c7-5-1-2-9(6(10)8-5)3-4-14(11,12)13/h1-4H,(H2,7,8,10)(H2,11,12,13)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.121 g/mol  logS: 0.12238  SlogP: -1.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259514  Sterimol/B1: 2.47056  Sterimol/B2: 2.88525  Sterimol/B3: 3.22774
  Sterimol/B4: 5.34686  Sterimol/L: 12.8651 
 
 Surface and Volume Properties
  Accessible surface: 376.609  Positive charged surface: 182.589  Negative charged surface: 194.02  Volume: 168.875
  Hydrophobic surface: 88.592  Hydrophilic surface: 288.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.