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PUBCHEM-ZINC06402467

 MMsINC code: MMs03707589
Type: Neutral
Formula: C12H11ClN2O
SMILES:   Clc1ccc(Oc2ccc(N)cc2)cc1N
InChI:   InChI=1/C12H11ClN2O/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.686 g/mol  logS: -3.34364  SlogP: 3.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130419  Sterimol/B1: 2.60716  Sterimol/B2: 2.83873  Sterimol/B3: 4.4245
  Sterimol/B4: 4.70304  Sterimol/L: 13.9223 
 
 Surface and Volume Properties
  Accessible surface: 439.413  Positive charged surface: 242.211  Negative charged surface: 197.202  Volume: 214
  Hydrophobic surface: 324.242  Hydrophilic surface: 115.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.