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PUBCHEM-ZINC03148495

 MMsINC code: MMs03001462
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccccc1COc1ccccc1\C=N\NC(=O)CC#N
InChI:   InChI=1/C17H14ClN3O2/c18-15-7-3-1-6-14(15)12-23-16-8-4-2-5-13(16)11-20-21-17(22)9-10-19/h1-8,11H,9,12H2,(H,21,22)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.58211  SlogP: 3.54918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131257  Sterimol/B1: 2.30945  Sterimol/B2: 2.9234  Sterimol/B3: 5.45178
  Sterimol/B4: 7.18704  Sterimol/L: 14.8367 
 
 Surface and Volume Properties
  Accessible surface: 543.685  Positive charged surface: 294.343  Negative charged surface: 249.343  Volume: 302
  Hydrophobic surface: 408.157  Hydrophilic surface: 135.528
 
 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.