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CHEMBLOCK-ZINC02503577

MMsINC code: MMs00532463

Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1cc(NC(=O)N(CCC#N)c2ccccc2)ccc1
InChI:   InChI=1/C16H14ClN3O/c17-13-6-4-7-14(12-13)19-16(21)20(11-5-10-18)15-8-2-1-3-9-15/h1-4,6-9,12H,5,11H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.8738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.13964  SlogP: 4.29218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944387  Sterimol/B1: 2.52641  Sterimol/B2: 3.48055  Sterimol/B3: 3.9391
  Sterimol/B4: 8.97952  Sterimol/L: 15.0988 
 
 Surface and Volume Properties
  Accessible surface: 543.116  Positive charged surface: 270.993  Negative charged surface: 272.122  Volume: 282.875
  Hydrophobic surface: 439.217  Hydrophilic surface: 103.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.