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PUBCHEM-ZINC03660884

 MMsINC code: MMs03035943
Type: Neutral
Formula: C16H18ClN3O2
SMILES:   Clc1ccc(N2C(C(N(C)C2=O)(C)C)c2noc(c2)C)cc1
InChI:   InChI=1/C16H18ClN3O2/c1-10-9-13(18-22-10)14-16(2,3)19(4)15(21)20(14)12-7-5-11(17)6-8-12/h5-9,14H,1-4H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.792 g/mol  logS: -3.63432  SlogP: 4.12362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156825  Sterimol/B1: 2.19181  Sterimol/B2: 2.8328  Sterimol/B3: 4.36748
  Sterimol/B4: 10.0392  Sterimol/L: 13.356 
 
 Surface and Volume Properties
  Accessible surface: 530.377  Positive charged surface: 292.958  Negative charged surface: 237.419  Volume: 293.875
  Hydrophobic surface: 463.064  Hydrophilic surface: 67.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.