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CHEMDIV-ZINC04659346

 MMsINC code: MMs00939842
Type: Neutral
Formula: C20H18ClN5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)c(OC)cc1
InChI:   InChI=1/C20H18ClN5O/c1-12-4-6-17(13(2)8-12)26-20-15(10-24-26)19(22-11-23-20)25-16-9-14(21)5-7-18(16)27-3/h4-11H,1-3H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.851 g/mol  logS: -6.40347  SlogP: 4.83794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188933  Sterimol/B1: 2.8698  Sterimol/B2: 3.26988  Sterimol/B3: 5.43958
  Sterimol/B4: 5.70708  Sterimol/L: 18.2558 
 
 Surface and Volume Properties
  Accessible surface: 638.781  Positive charged surface: 399.694  Negative charged surface: 234.507  Volume: 351.5
  Hydrophobic surface: 565.023  Hydrophilic surface: 73.758
 
 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.