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KEYORGANICS-ZINC01386811

 MMsINC code: MMs02096794
Type: Neutral
Formula: C17H15Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1CNc1ncnc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H15Cl2N3O2/c1-23-15-6-12-14(7-16(15)24-2)21-9-22-17(12)20-8-10-3-4-11(18)5-13(10)19/h3-7,9H,8H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.232 g/mol  logS: -5.57938  SlogP: 4.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525241  Sterimol/B1: 2.56283  Sterimol/B2: 3.40751  Sterimol/B3: 4.80855
  Sterimol/B4: 9.334  Sterimol/L: 17.5686 
 
 Surface and Volume Properties
  Accessible surface: 599.469  Positive charged surface: 361.942  Negative charged surface: 231.557  Volume: 315.5
  Hydrophobic surface: 502.921  Hydrophilic surface: 96.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.