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KEYORGANICS-ZINC04093050

 MMsINC code: MMs02122676
Type: Neutral
Formula: C20H12ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)\C(=C\c1cc(Oc2ncccn2)ccc1)\C#N
InChI:   InChI=1/C20H12ClN3O2/c21-17-7-5-15(6-8-17)19(25)16(13-22)11-14-3-1-4-18(12-14)26-20-23-9-2-10-24-20/h1-12H/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.788 g/mol  logS: -6.37207  SlogP: 4.71218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107049  Sterimol/B1: 2.41602  Sterimol/B2: 3.67306  Sterimol/B3: 4.31507
  Sterimol/B4: 8.86722  Sterimol/L: 15.9318 
 
 Surface and Volume Properties
  Accessible surface: 603.423  Positive charged surface: 311.11  Negative charged surface: 292.312  Volume: 326
  Hydrophobic surface: 500.366  Hydrophilic surface: 103.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.