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APOLLO-ZINC02582814

 MMsINC code: MMs00055539
Type: Neutral
Formula: C11H9ClN2O
SMILES:   ClC(=O)c1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C11H9ClN2O/c1-8-10(11(12)15)7-13-14(8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.659 g/mol  logS: -2.97833  SlogP: 2.55972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488483  Sterimol/B1: 2.1418  Sterimol/B2: 2.20264  Sterimol/B3: 3.24599
  Sterimol/B4: 5.6437  Sterimol/L: 13.6243 
 
 Surface and Volume Properties
  Accessible surface: 406.802  Positive charged surface: 186.314  Negative charged surface: 220.488  Volume: 201
  Hydrophobic surface: 281.091  Hydrophilic surface: 125.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.