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ENAMINE-ZINC03517159

 MMsINC code: MMs01486801
Type: Neutral
Formula: C15H11Cl2N3O2
SMILES:   Clc1n(nc(C)c1\C=C(/C#N)\C(OC)=O)-c1cc(Cl)ccc1
InChI:   InChI=1/C15H11Cl2N3O2/c1-9-13(6-10(8-18)15(21)22-2)14(17)20(19-9)12-5-3-4-11(16)7-12/h3-7H,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.178 g/mol  logS: -4.90653  SlogP: 3.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525891  Sterimol/B1: 2.149  Sterimol/B2: 3.55997  Sterimol/B3: 3.98578
  Sterimol/B4: 8.73512  Sterimol/L: 15.9482 
 
 Surface and Volume Properties
  Accessible surface: 547.191  Positive charged surface: 266.047  Negative charged surface: 281.144  Volume: 288.125
  Hydrophobic surface: 443.407  Hydrophilic surface: 103.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.