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CHEMBLOCK-ZINC01058337

 MMsINC code: MMs00511487
Type: Neutral
Formula: C21H17FN4O
SMILES:   Fc1ccc(N2C3=C(C(C(C#N)=C2N)c2cccnc2)C(=O)CCC3)cc1
InChI:   InChI=1/C21H17FN4O/c22-14-6-8-15(9-7-14)26-17-4-1-5-18(27)20(17)19(16(11-23)21(26)24)13-3-2-10-25-12-13/h2-3,6-10,12,19H,1,4-5,24H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.392 g/mol  logS: -3.93431  SlogP: 3.52548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26824  Sterimol/B1: 3.50071  Sterimol/B2: 4.23019  Sterimol/B3: 6.0089
  Sterimol/B4: 6.68205  Sterimol/L: 14.5634 
 
 Surface and Volume Properties
  Accessible surface: 563.227  Positive charged surface: 334.357  Negative charged surface: 228.869  Volume: 332.625
  Hydrophobic surface: 411.248  Hydrophilic surface: 151.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.