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IBS-ZINC05348664

 MMsINC code: MMs01943160
Type: Neutral
Formula: C22H17N5O2
SMILES:   O1c2c(OC1)cc1C=3N(CCc1c2)C(=N)C(C#N)=C(C=3)c1cc(n(C)c1C)C#N
InChI:   InChI=1/C22H17N5O2/c1-12-15(6-14(9-23)26(12)2)17-7-19-16-8-21-20(28-11-29-21)5-13(16)3-4-27(19)22(25)18(17)10-24/h5-8,25H,3-4,11H2,1-2H3/b25-22-

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Potential Energy
Epot(MMFF94)=94.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.411 g/mol  logS: -4.3097  SlogP: 3.46033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844583  Sterimol/B1: 2.17599  Sterimol/B2: 5.53496  Sterimol/B3: 6.16864
  Sterimol/B4: 6.67017  Sterimol/L: 15.6022 
 
 Surface and Volume Properties
  Accessible surface: 625.748  Positive charged surface: 391.571  Negative charged surface: 234.177  Volume: 357.75
  Hydrophobic surface: 380.955  Hydrophilic surface: 244.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.