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ENAMINE-ZINC03232645

 MMsINC code: MMs01319918
Type: Neutral
Formula: C17H15Cl2N3O3
SMILES:   Clc1ccccc1-n1nc(C)c(\C=C(/C#N)\C(OCCOC)=O)c1Cl
InChI:   InChI=1/C17H15Cl2N3O3/c1-11-13(9-12(10-20)17(23)25-8-7-24-2)16(19)22(21-11)15-6-4-3-5-14(15)18/h3-6,9H,7-8H2,1-2H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.231 g/mol  logS: -5.04917  SlogP: 3.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492973  Sterimol/B1: 2.06345  Sterimol/B2: 3.89595  Sterimol/B3: 4.11176
  Sterimol/B4: 8.91358  Sterimol/L: 17.3864 
 
 Surface and Volume Properties
  Accessible surface: 631.697  Positive charged surface: 360.523  Negative charged surface: 271.174  Volume: 334.75
  Hydrophobic surface: 527.219  Hydrophilic surface: 104.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.