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ASINEX-ZINC00778533

 MMsINC code: MMs00158143
Type: Neutral
Formula: C17H16FN5O
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C17H16FN5O/c1-11-3-4-12(2)15(9-11)19-16(24)10-23-21-17(20-22-23)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.347 g/mol  logS: -4.84093  SlogP: 3.00114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742889  Sterimol/B1: 1.969  Sterimol/B2: 4.23344  Sterimol/B3: 4.39593
  Sterimol/B4: 7.66636  Sterimol/L: 17.1836 
 
 Surface and Volume Properties
  Accessible surface: 588.526  Positive charged surface: 322.855  Negative charged surface: 265.671  Volume: 299.75
  Hydrophobic surface: 496.398  Hydrophilic surface: 92.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.