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NIH-ZINC06498299

 MMsINC code: MMs02537563
Type: Neutral
Formula: C20H17FN4O5
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc-2nc3N(CCC)C(=O)N(C)C(=O)c3c-2oc1O
InChI:   InChI=1/C20H17FN4O5/c1-3-8-25-16-14(18(27)24(2)20(25)29)15-12(22-16)9-13(19(28)30-15)23-17(26)10-4-6-11(21)7-5-10/h4-7,9,28H,3,8H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=95.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.377 g/mol  logS: -4.93643  SlogP: 3.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244274  Sterimol/B1: 2.10584  Sterimol/B2: 2.97939  Sterimol/B3: 3.03997
  Sterimol/B4: 9.22612  Sterimol/L: 18.6868 
 
 Surface and Volume Properties
  Accessible surface: 654.445  Positive charged surface: 404.183  Negative charged surface: 250.262  Volume: 352.875
  Hydrophobic surface: 443.374  Hydrophilic surface: 211.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.