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PUBCHEM-ZINC05542891

 MMsINC code: MMs03302588
Type: Neutral
Formula: C9H12FN3O6
SMILES:   FC1C(O)C(OC(N2N=CC(=O)NC2=O)C1O)CO
InChI:   InChI=1/C9H12FN3O6/c10-5-6(16)3(2-14)19-8(7(5)17)13-9(18)12-4(15)1-11-13/h1,3,5-8,14,16-17H,2H2,(H,12,15,18)/t3-,5+,6+,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.208 g/mol  logS: -0.16201  SlogP: -2.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272118  Sterimol/B1: 2.56271  Sterimol/B2: 4.78519  Sterimol/B3: 5.33773
  Sterimol/B4: 5.69271  Sterimol/L: 11.0324 
 
 Surface and Volume Properties
  Accessible surface: 424.255  Positive charged surface: 279.522  Negative charged surface: 144.733  Volume: 212.25
  Hydrophobic surface: 114.63  Hydrophilic surface: 309.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.