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PUBCHEM-ZINC02520229

 MMsINC code: MMs02892334
Type: Neutral
Formula: C31H23FN6O3
SMILES:   Fc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1)
-c1ccccc1
InChI:   InChI=1/C31H23FN6O3/c32-23-17-15-21(16-18-23)28-22(20-38(37-28)25-11-5-2-6-12-25)19-33-36-31(41)30(40)35-27-14-8-7-13-26(27)29(39)34-24-9-3-1-4-10-24/h1-20H,(H,34,39)(H,35,40)(H,36,41)/b33-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.562 g/mol  logS: -8.58074  SlogP: 5.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194121  Sterimol/B1: 2.36508  Sterimol/B2: 2.56051  Sterimol/B3: 5.06321
  Sterimol/B4: 11.4782  Sterimol/L: 23.2665 
 
 Surface and Volume Properties
  Accessible surface: 860.702  Positive charged surface: 455.083  Negative charged surface: 405.618  Volume: 503.75
  Hydrophobic surface: 709.078  Hydrophilic surface: 151.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.