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ASINEX-ZINC01359861

 MMsINC code: MMs00245869
Type: Neutral
Formula: C20H17FN4O4
SMILES:   Fc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H17FN4O4/c21-16-8-6-13(7-9-16)18-22-19(29-23-18)15-4-2-10-24(12-15)20(26)14-3-1-5-17(11-14)25(27)28/h1,3,5-9,11,15H,2,4,10,12H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.378 g/mol  logS: -6.56539  SlogP: 3.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105063  Sterimol/B1: 2.37322  Sterimol/B2: 4.55027  Sterimol/B3: 5.85844
  Sterimol/B4: 8.51965  Sterimol/L: 15.948 
 
 Surface and Volume Properties
  Accessible surface: 635.651  Positive charged surface: 317.489  Negative charged surface: 318.162  Volume: 344
  Hydrophobic surface: 475.843  Hydrophilic surface: 159.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.