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ENAMINE-ZINC02726396

 MMsINC code: MMs01286815
Type: Neutral
Formula: C22H16FN5O2
SMILES:   Fc1ccccc1C(=O)NNC(=O)c1nc(n(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16FN5O2/c23-18-14-8-7-13-17(18)21(29)25-26-22(30)19-24-20(15-9-3-1-4-10-15)28(27-19)16-11-5-2-6-12-16/h1-14H,(H,25,29)(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.401 g/mol  logS: -6.71223  SlogP: 3.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136266  Sterimol/B1: 2.60324  Sterimol/B2: 3.21428  Sterimol/B3: 3.44125
  Sterimol/B4: 8.57701  Sterimol/L: 19.8741 
 
 Surface and Volume Properties
  Accessible surface: 667.652  Positive charged surface: 343.763  Negative charged surface: 323.889  Volume: 362.25
  Hydrophobic surface: 532.062  Hydrophilic surface: 135.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.