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IFLAB-ZINC04479110

 MMsINC code: MMs02052589
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)Nc2cc(ccc2C)C)C3=O)ccc1
InChI:   InChI=1/C21H18ClN5O2/c1-13-6-7-14(2)18(8-13)25-19(28)11-26-12-23-20-17(21(26)29)10-24-27(20)16-5-3-4-15(22)9-16/h3-10,12H,11H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=104.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -5.81202  SlogP: 3.89684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096173  Sterimol/B1: 2.02678  Sterimol/B2: 4.77593  Sterimol/B3: 6.48801
  Sterimol/B4: 7.74358  Sterimol/L: 18.7865 
 
 Surface and Volume Properties
  Accessible surface: 674.854  Positive charged surface: 369.975  Negative charged surface: 304.879  Volume: 369.375
  Hydrophobic surface: 569.838  Hydrophilic surface: 105.016
 
 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.