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CHEMDIV-ZINC06768610

 MMsINC code: MMs01018023
Type: Neutral
Formula: C17H18FN5
SMILES:   Fc1ccc(cc1)C=1Nc2n(ncc2C#N)C=1NCCC(C)C
InChI:   InChI=1/C17H18FN5/c1-11(2)7-8-20-17-15(12-3-5-14(18)6-4-12)22-16-13(9-19)10-21-23(16)17/h3-6,10-11,20,22H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.364 g/mol  logS: -4.40454  SlogP: 3.23838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580396  Sterimol/B1: 2.40406  Sterimol/B2: 4.0144  Sterimol/B3: 6.85769
  Sterimol/B4: 7.09436  Sterimol/L: 14.0239 
 
 Surface and Volume Properties
  Accessible surface: 575.202  Positive charged surface: 360.883  Negative charged surface: 214.319  Volume: 301.875
  Hydrophobic surface: 415.777  Hydrophilic surface: 159.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.