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CHEMBLOCK-ZINC04753793

 MMsINC code: MMs00577366
Type: Neutral
Formula: C15H12F2N4O2
SMILES:   Fc1ccc(F)cc1NC(=O)c1n(ncc1-c1oncc1)CC
InChI:   InChI=1/C15H12F2N4O2/c1-2-21-14(10(8-18-21)13-5-6-19-23-13)15(22)20-12-7-9(16)3-4-11(12)17/h3-8H,2H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.283 g/mol  logS: -3.79654  SlogP: 3.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149189  Sterimol/B1: 2.40891  Sterimol/B2: 2.81226  Sterimol/B3: 5.06042
  Sterimol/B4: 10.113  Sterimol/L: 13.5206 
 
 Surface and Volume Properties
  Accessible surface: 528.979  Positive charged surface: 301.091  Negative charged surface: 227.889  Volume: 270.5
  Hydrophobic surface: 433.732  Hydrophilic surface: 95.247
 
 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.