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PUBCHEM-ZINC06069499

 MMsINC code: MMs03522403
Type: Neutral
Formula: C10H14FN3O4
SMILES:   FC1C(O)C(OC1N1C=C(C)C(=NC1=O)N)CO
InChI:   InChI=1/C10H14FN3O4/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t5-,6+,7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.237 g/mol  logS: -0.61559  SlogP: -0.4809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949692  Sterimol/B1: 2.91392  Sterimol/B2: 3.54727  Sterimol/B3: 3.6781
  Sterimol/B4: 6.71083  Sterimol/L: 11.7615 
 
 Surface and Volume Properties
  Accessible surface: 437.901  Positive charged surface: 282.486  Negative charged surface: 155.415  Volume: 215.75
  Hydrophobic surface: 179.167  Hydrophilic surface: 258.734
 
 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.