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CHEMDIV-ZINC04900320

MMsINC code: MMs00961940

Type: Neutral
Formula: C20H15F2N3O
SMILES:   Fc1ccc(F)cc1NC1N(C(=O)c2c1cccc2)c1nccc(c1)C
InChI:   InChI=1/C20H15F2N3O/c1-12-8-9-23-18(10-12)25-19(14-4-2-3-5-15(14)20(25)26)24-17-11-13(21)6-7-16(17)22/h2-11,19,24H,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.356 g/mol  logS: -4.95981  SlogP: 4.53482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942076  Sterimol/B1: 3.17516  Sterimol/B2: 4.74478  Sterimol/B3: 5.024
  Sterimol/B4: 7.67572  Sterimol/L: 13.8063 
 
 Surface and Volume Properties
  Accessible surface: 568.674  Positive charged surface: 307.395  Negative charged surface: 261.28  Volume: 316.375
  Hydrophobic surface: 507.991  Hydrophilic surface: 60.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.