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CHEMBRIDGE-ZINC02861094

 MMsINC code: MMs00728371
Type: Neutral
Formula: C20H17FN6O
SMILES:   Fc1ccc(Nc2nc(nc(Oc3ccc(cc3)C#N)n2)N2CCCC2)cc1
InChI:   InChI=1/C20H17FN6O/c21-15-5-7-16(8-6-15)23-18-24-19(27-11-1-2-12-27)26-20(25-18)28-17-9-3-14(13-22)4-10-17/h3-10H,1-2,11-12H2,(H,23,24,25,26)

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Potential Energy
Epot(MMFF94)=69.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.395 g/mol  logS: -6.78415  SlogP: 4.01848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825361  Sterimol/B1: 2.46189  Sterimol/B2: 4.9793  Sterimol/B3: 6.20549
  Sterimol/B4: 7.35611  Sterimol/L: 16.3733 
 
 Surface and Volume Properties
  Accessible surface: 648.546  Positive charged surface: 402.697  Negative charged surface: 245.849  Volume: 344.25
  Hydrophobic surface: 495.225  Hydrophilic surface: 153.321
 
 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.