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KEYORGANICS-ZINC01405343

 MMsINC code: MMs02108996
Type: Neutral
Formula: C17H15Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)CNc1ncnc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H15Cl2N3O2/c1-23-15-6-11-14(7-16(15)24-2)21-9-22-17(11)20-8-10-3-4-12(18)13(19)5-10/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)=80.3865 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: 0.055461  Sterimol/B1: 2.56399  Sterimol/B2: 3.65417  Sterimol/B3: 4.7066
  Sterimol/B4: 9.33965  Sterimol/L: 17.573 
 
 Surface and Volume Properties
  Accessible surface: 602.259  Positive charged surface: 368.769  Negative charged surface: 227.955  Volume: 315.375
  Hydrophobic surface: 504.708  Hydrophilic surface: 97.551
 
 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.