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APOLLO-ZINC00153973

 MMsINC code: MMs00044192
Type: Neutral
Formula: C12H11ClN2O
SMILES:   Clc1ccc(Oc2ccc(NN)cc2)cc1
InChI:   InChI=1/C12H11ClN2O/c13-9-1-5-11(6-2-9)16-12-7-3-10(15-14)4-8-12/h1-8,15H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.686 g/mol  logS: -3.60269  SlogP: 3.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890264  Sterimol/B1: 3.10037  Sterimol/B2: 3.63236  Sterimol/B3: 3.69173
  Sterimol/B4: 5.43427  Sterimol/L: 14.1404 
 
 Surface and Volume Properties
  Accessible surface: 444.446  Positive charged surface: 230.654  Negative charged surface: 213.792  Volume: 215.375
  Hydrophobic surface: 352.725  Hydrophilic surface: 91.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.