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ASINEX-ZINC00413735

 MMsINC code: MMs00130228
Type: Neutral
Formula: C20H16ClN3O
SMILES:   ClC=1C=Cc2n(C=1)c(NCc1ccccc1)c(n2)-c1ccc(O)cc1
InChI:   InChI=1/C20H16ClN3O/c21-16-8-11-18-23-19(15-6-9-17(25)10-7-15)20(24(18)13-16)22-12-14-4-2-1-3-5-14/h1-11,13,22,25H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -5.3554  SlogP: 5.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931536  Sterimol/B1: 2.90092  Sterimol/B2: 3.59847  Sterimol/B3: 3.80128
  Sterimol/B4: 10.468  Sterimol/L: 13.6244 
 
 Surface and Volume Properties
  Accessible surface: 608.193  Positive charged surface: 291.882  Negative charged surface: 316.31  Volume: 325.125
  Hydrophobic surface: 539.152  Hydrophilic surface: 69.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.