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CHEMDIV-ZINC03912220

 MMsINC code: MMs00921119
Type: Neutral
Formula: C19H16ClN5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)c(OC)cc1
InChI:   InChI=1/C19H16ClN5O/c1-12-4-3-5-14(8-12)25-19-15(10-23-25)18(21-11-22-19)24-16-9-13(20)6-7-17(16)26-2/h3-11H,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.824 g/mol  logS: -6.243  SlogP: 4.52952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129607  Sterimol/B1: 2.56878  Sterimol/B2: 3.47329  Sterimol/B3: 3.60287
  Sterimol/B4: 7.56559  Sterimol/L: 17.8903 
 
 Surface and Volume Properties
  Accessible surface: 615.102  Positive charged surface: 378.104  Negative charged surface: 231.14  Volume: 336.25
  Hydrophobic surface: 539.791  Hydrophilic surface: 75.311
 
 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.