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CHEMBLOCK-ZINC04568443

 MMsINC code: MMs00557214
Type: Neutral
Formula: C16H12ClN3O
SMILES:   Clc1ccc(cc1)\C=C\c1nc([nH]n1)-c1ccccc1O
InChI:   InChI=1/C16H12ClN3O/c17-12-8-5-11(6-9-12)7-10-15-18-16(20-19-15)13-3-1-2-4-14(13)21/h1-10,21H,(H,18,19,20)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.745 g/mol  logS: -5.12048  SlogP: 4.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00101978  Sterimol/B1: 2.14947  Sterimol/B2: 2.15651  Sterimol/B3: 3.28822
  Sterimol/B4: 4.83179  Sterimol/L: 18.7955 
 
 Surface and Volume Properties
  Accessible surface: 540.002  Positive charged surface: 261.48  Negative charged surface: 278.522  Volume: 273.875
  Hydrophobic surface: 436.037  Hydrophilic surface: 103.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.