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NCID-ZINC01639106

 MMsINC code: MMs02281422
Type: Neutral
Formula: C8H6F2N4O5
SMILES:   FC1(N2C=C(F)C(=O)NC2=O)C(O)NC(=O)NC1=O
InChI:   InChI=1/C8H6F2N4O5/c9-2-1-14(7(19)11-3(2)15)8(10)4(16)12-6(18)13-5(8)17/h1,4,16H,(H,11,15,19)(H2,12,13,17,18)/t4-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.155 g/mol  logS: -1.30408  SlogP: -1.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217545  Sterimol/B1: 2.97356  Sterimol/B2: 3.82174  Sterimol/B3: 3.94591
  Sterimol/B4: 5.20495  Sterimol/L: 10.6903 
 
 Surface and Volume Properties
  Accessible surface: 393.864  Positive charged surface: 180.254  Negative charged surface: 213.609  Volume: 186.625
  Hydrophobic surface: 73.6191  Hydrophilic surface: 320.2449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.