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MAYBRIDGE-ZINC00142675

 MMsINC code: MMs02139883
Type: Neutral
Formula: C16H10ClN3O
SMILES:   Clc1cccc(Oc2ccc(cc2)-c2[nH]ncc2)c1C#N
InChI:   InChI=1/C16H10ClN3O/c17-14-2-1-3-16(13(14)10-18)21-12-6-4-11(5-7-12)15-8-9-19-20-15/h1-9H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.729 g/mol  logS: -5.08403  SlogP: 4.39408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869399  Sterimol/B1: 2.50486  Sterimol/B2: 3.47847  Sterimol/B3: 3.87204
  Sterimol/B4: 6.99252  Sterimol/L: 16.8219 
 
 Surface and Volume Properties
  Accessible surface: 518.612  Positive charged surface: 250.294  Negative charged surface: 268.318  Volume: 267.875
  Hydrophobic surface: 387.803  Hydrophilic surface: 130.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.