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PUBCHEM-ZINC06524270

 MMsINC code: MMs03782359
Type: Neutral
Formula: C9H11F2N3O4
SMILES:   FC1C(O)C(OC1N1C=C(F)C(=NC1=O)N)CO
InChI:   InChI=1/C9H11F2N3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.2 g/mol  logS: -0.98788  SlogP: -0.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604854  Sterimol/B1: 3.07945  Sterimol/B2: 3.20608  Sterimol/B3: 3.45285
  Sterimol/B4: 5.15175  Sterimol/L: 12.7406 
 
 Surface and Volume Properties
  Accessible surface: 422.901  Positive charged surface: 265.523  Negative charged surface: 157.378  Volume: 202.25
  Hydrophobic surface: 167.869  Hydrophilic surface: 255.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.