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CHEMDIV-ZINC04484222

 MMsINC code: MMs00936475
Type: Neutral
Formula: C18H17FN4O2
SMILES:   Fc1cc(C)c(-n2nnc(C(=O)Nc3ccccc3OC)c2C)cc1
InChI:   InChI=1/C18H17FN4O2/c1-11-10-13(19)8-9-15(11)23-12(2)17(21-22-23)18(24)20-14-6-4-5-7-16(14)25-3/h4-10H,1-3H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.358 g/mol  logS: -4.00118  SlogP: 3.28414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570684  Sterimol/B1: 2.35079  Sterimol/B2: 3.12485  Sterimol/B3: 5.46894
  Sterimol/B4: 6.22813  Sterimol/L: 17.7348 
 
 Surface and Volume Properties
  Accessible surface: 581.514  Positive charged surface: 341.003  Negative charged surface: 240.511  Volume: 313.125
  Hydrophobic surface: 504.35  Hydrophilic surface: 77.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.