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ASINEX-ZINC04870442

 MMsINC code: MMs00390447
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1ccc(cc1)-c1[nH]nc(c1)-c1ccc(OC)cc1O
InChI:   InChI=1/C16H13ClN2O2/c1-21-12-6-7-13(16(20)8-12)15-9-14(18-19-15)10-2-4-11(17)5-3-10/h2-9,20H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -5.034  SlogP: 4.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00377851  Sterimol/B1: 2.3571  Sterimol/B2: 2.39107  Sterimol/B3: 2.9596
  Sterimol/B4: 6.29277  Sterimol/L: 18.1747 
 
 Surface and Volume Properties
  Accessible surface: 531.186  Positive charged surface: 288.52  Negative charged surface: 242.666  Volume: 274.25
  Hydrophobic surface: 422.668  Hydrophilic surface: 108.518
 
 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.