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MAYBRIDGE-ZINC00166489

 MMsINC code: MMs02145203
Type: Neutral
Formula: C11H8Cl2N2O
SMILES:   Clc1cccc(Cl)c1Oc1ncc(N)cc1
InChI:   InChI=1/C11H8Cl2N2O/c12-8-2-1-3-9(13)11(8)16-10-5-4-7(14)6-15-10/h1-6H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.104 g/mol  logS: -3.41017  SlogP: 3.7629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133862  Sterimol/B1: 3.01546  Sterimol/B2: 4.74798  Sterimol/B3: 4.7528
  Sterimol/B4: 4.84196  Sterimol/L: 12.7605 
 
 Surface and Volume Properties
  Accessible surface: 440.446  Positive charged surface: 216.545  Negative charged surface: 223.901  Volume: 215.875
  Hydrophobic surface: 377.467  Hydrophilic surface: 62.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.