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PUBCHEM-ZINC03870179

 MMsINC code: MMs03079333
Type: Neutral
Formula: C9H13N2O9P
SMILES:   P(OCC1OC(C2=CNC(=O)NC2=O)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-37.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.182 g/mol  logS: 0.10592  SlogP: -3.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143585  Sterimol/B1: 2.47664  Sterimol/B2: 3.87022  Sterimol/B3: 5.11208
  Sterimol/B4: 5.78565  Sterimol/L: 14.124 
 
 Surface and Volume Properties
  Accessible surface: 493.798  Positive charged surface: 298.779  Negative charged surface: 195.019  Volume: 240.75
  Hydrophobic surface: 117.062  Hydrophilic surface: 376.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03079334
PUBCHEM-ZINC03870179