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ENAMINE-ZINC03374613

 MMsINC code: MMs01403582
Type: Neutral
Formula: C17H12ClN3O3
SMILES:   Clc1cc(NC(=O)COc2ccc(cc2OC)C#N)ccc1C#N
InChI:   InChI=1/C17H12ClN3O3/c1-23-16-6-11(8-19)2-5-15(16)24-10-17(22)21-13-4-3-12(9-20)14(18)7-13/h2-7H,10H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.754 g/mol  logS: -4.91822  SlogP: 3.10947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015413  Sterimol/B1: 2.3289  Sterimol/B2: 2.48446  Sterimol/B3: 3.81446
  Sterimol/B4: 7.43186  Sterimol/L: 19.9564 
 
 Surface and Volume Properties
  Accessible surface: 598.201  Positive charged surface: 322.284  Negative charged surface: 275.917  Volume: 302.25
  Hydrophobic surface: 386.217  Hydrophilic surface: 211.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.