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APOLLO-ZINC03957486

 MMsINC code: MMs00056653
Type: Neutral
Formula: C13H11ClN2
SMILES:   Cl\C(=N\Nc1ccccc1)\c1ccccc1
InChI:   InChI=1/C13H11ClN2/c14-13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H/b16-13-

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Potential Energy
Epot(MMFF94)=67.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.698 g/mol  logS: -4.12695  SlogP: 3.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.37519e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10308  Sterimol/B3: 3.27297
  Sterimol/B4: 5.86138  Sterimol/L: 14.4911 
 
 Surface and Volume Properties
  Accessible surface: 451.776  Positive charged surface: 205.666  Negative charged surface: 246.11  Volume: 224.875
  Hydrophobic surface: 374.247  Hydrophilic surface: 77.529
 
 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


MMs00056654
APOLLO-ZINC03957486