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PUBCHEM-ZINC06091570

 MMsINC code: MMs03537598
Type: Neutral
Formula: C9H14N3O6PS
SMILES:   S=P(OCC1OC(N2C=CC(=NC2=O)N)CC1O)(O)O
InChI:   InChI=1/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.266 g/mol  logS: -1.51758  SlogP: -1.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987373  Sterimol/B1: 2.89253  Sterimol/B2: 4.2105  Sterimol/B3: 4.8406
  Sterimol/B4: 5.8672  Sterimol/L: 14.93 
 
 Surface and Volume Properties
  Accessible surface: 515.424  Positive charged surface: 297.505  Negative charged surface: 217.919  Volume: 252.5
  Hydrophobic surface: 163.694  Hydrophilic surface: 351.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.