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MDPI-ZINC04293631

 MMsINC code: MMs02187460
Type: Neutral
Formula: C12H7ClN2O
SMILES:   Clc1ccc(cc1)C(=C(C#N)C#N)CC=O
InChI:   InChI=1/C12H7ClN2O/c13-11-3-1-9(2-4-11)12(5-6-16)10(7-14)8-15/h1-4,6H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.654 g/mol  logS: -3.28694  SlogP: 2.72977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141056  Sterimol/B1: 2.49459  Sterimol/B2: 4.01726  Sterimol/B3: 4.31394
  Sterimol/B4: 5.79988  Sterimol/L: 13.0628 
 
 Surface and Volume Properties
  Accessible surface: 425.241  Positive charged surface: 179.115  Negative charged surface: 246.126  Volume: 210
  Hydrophobic surface: 242.839  Hydrophilic surface: 182.402
 
 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.