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CHEMDIV-ZINC06901786

 MMsINC code: MMs01059498
Type: Neutral
Formula: C16H14ClN3O2
SMILES:   Clc1c2nncc(Nc3cc(OC)c(OC)cc3)c2ccc1
InChI:   InChI=1/C16H14ClN3O2/c1-21-14-7-6-10(8-15(14)22-2)19-13-9-18-20-16-11(13)4-3-5-12(16)17/h3-9H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.76 g/mol  logS: -4.42161  SlogP: 4.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413218  Sterimol/B1: 2.14433  Sterimol/B2: 2.53728  Sterimol/B3: 3.64891
  Sterimol/B4: 7.38847  Sterimol/L: 16.0828 
 
 Surface and Volume Properties
  Accessible surface: 536.673  Positive charged surface: 326.893  Negative charged surface: 204.771  Volume: 282.875
  Hydrophobic surface: 463.933  Hydrophilic surface: 72.74
 
 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.