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IBS-ZINC04777088

 MMsINC code: MMs01892689
Type: Neutral
Formula: C21H23ClN6O
SMILES:   Clc1cc2c([nH]cc2CCN/C(=N/C(=O)C2CC2)/Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C21H23ClN6O/c1-12-9-13(2)26-21(25-12)28-20(27-19(29)14-3-4-14)23-8-7-15-11-24-18-6-5-16(22)10-17(15)18/h5-6,9-11,14,24H,3-4,7-8H2,1-2H3,(H2,23,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.909 g/mol  logS: -5.20407  SlogP: 3.76491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08451  Sterimol/B1: 5.07215  Sterimol/B2: 5.33865  Sterimol/B3: 6.17146
  Sterimol/B4: 7.58605  Sterimol/L: 16.9395 
 
 Surface and Volume Properties
  Accessible surface: 712.016  Positive charged surface: 424.925  Negative charged surface: 282.531  Volume: 386.625
  Hydrophobic surface: 547.37  Hydrophilic surface: 164.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.