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CHEMBRIDGE-ZINC01248555

 MMsINC code: MMs00693570
Type: Neutral
Formula: C19H16ClN5O
SMILES:   Clc1ccccc1CNc1ncnc2n(ncc12)-c1ccc(OC)cc1
InChI:   InChI=1/C19H16ClN5O/c1-26-15-8-6-14(7-9-15)25-19-16(11-24-25)18(22-12-23-19)21-10-13-4-2-3-5-17(13)20/h2-9,11-12H,10H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.824 g/mol  logS: -5.71312  SlogP: 4.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329461  Sterimol/B1: 3.93587  Sterimol/B2: 4.32505  Sterimol/B3: 4.32882
  Sterimol/B4: 4.74757  Sterimol/L: 20.497 
 
 Surface and Volume Properties
  Accessible surface: 623.075  Positive charged surface: 385.427  Negative charged surface: 231.597  Volume: 336.25
  Hydrophobic surface: 535.767  Hydrophilic surface: 87.308
 
 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.