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MAYBRIDGE-ZINC00088724

 MMsINC code: MMs02129820
Type: Neutral
Formula: C17H14Cl2N2O
SMILES:   Clc1cccc(Cl)c1Cc1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C17H14Cl2N2O/c1-11-13(10-14-15(18)8-5-9-16(14)19)17(22)21(20-11)12-6-3-2-4-7-12/h2-9,22H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.218 g/mol  logS: -5.073  SlogP: 4.78389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879145  Sterimol/B1: 2.38568  Sterimol/B2: 2.97804  Sterimol/B3: 4.20402
  Sterimol/B4: 7.86036  Sterimol/L: 14.6877 
 
 Surface and Volume Properties
  Accessible surface: 523.043  Positive charged surface: 256.75  Negative charged surface: 266.293  Volume: 295.375
  Hydrophobic surface: 485.806  Hydrophilic surface: 37.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.