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CHEMBLOCK-ZINC04770274

 MMsINC code: MMs00578092
Type: Neutral
Formula: C14H14FN3O3
SMILES:   Fc1cc(ccc1)C(=O)Nc1nn(cc1)CC(OCC)=O
InChI:   InChI=1/C14H14FN3O3/c1-2-21-13(19)9-18-7-6-12(17-18)16-14(20)10-4-3-5-11(15)8-10/h3-8H,2,9H2,1H3,(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.282 g/mol  logS: -3.02654  SlogP: 2.104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197089  Sterimol/B1: 2.81716  Sterimol/B2: 3.41812  Sterimol/B3: 3.65325
  Sterimol/B4: 6.35337  Sterimol/L: 17.8738 
 
 Surface and Volume Properties
  Accessible surface: 540.726  Positive charged surface: 320.141  Negative charged surface: 220.585  Volume: 261.125
  Hydrophobic surface: 392.973  Hydrophilic surface: 147.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.