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CHEMBRIDGE-ZINC02891437

 MMsINC code: MMs00736854
Type: Neutral
Formula: C19H17ClN4O2
SMILES:   ClC=1C=Cc2n(C=1)c(C(=O)N\N=C\c1ccc(OCC=C)cc1)c(n2)C
InChI:   InChI=1/C19H17ClN4O2/c1-3-10-26-16-7-4-14(5-8-16)11-21-23-19(25)18-13(2)22-17-9-6-15(20)12-24(17)18/h3-9,11-12H,1,10H2,2H3,(H,23,25)/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.824 g/mol  logS: -4.61274  SlogP: 3.69312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527172  Sterimol/B1: 2.15255  Sterimol/B2: 3.36394  Sterimol/B3: 5.09721
  Sterimol/B4: 9.49284  Sterimol/L: 20.8986 
 
 Surface and Volume Properties
  Accessible surface: 664.539  Positive charged surface: 343.894  Negative charged surface: 320.644  Volume: 340.75
  Hydrophobic surface: 508.988  Hydrophilic surface: 155.551
 
 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.