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MAYBRIDGE-ZINC04339088

 MMsINC code: MMs02169192
Type: Neutral
Formula: C11H12Cl2N2O
SMILES:   Clc1cc2n(cnc2cc1Cl)CCCCO
InChI:   InChI=1/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.136 g/mol  logS: -3.36817  SlogP: 3.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669072  Sterimol/B1: 2.35781  Sterimol/B2: 3.83074  Sterimol/B3: 4.35749
  Sterimol/B4: 5.8045  Sterimol/L: 14.7432 
 
 Surface and Volume Properties
  Accessible surface: 463.871  Positive charged surface: 258.574  Negative charged surface: 205.297  Volume: 225.75
  Hydrophobic surface: 382.111  Hydrophilic surface: 81.76
 
 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.