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AURORAFEINCHEMIE-ZINC06667210

 MMsINC code: MMs00479705
Type: Neutral
Formula: C18H12ClN3
SMILES:   Clc1nnc(-c2ccccc2)c(c1)C(C#N)c1ccccc1
InChI:   InChI=1/C18H12ClN3/c19-17-11-15(16(12-20)13-7-3-1-4-8-13)18(22-21-17)14-9-5-2-6-10-14/h1-11,16H/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.768 g/mol  logS: -5.61515  SlogP: 4.45248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2194  Sterimol/B1: 3.91123  Sterimol/B2: 3.95281  Sterimol/B3: 5.25096
  Sterimol/B4: 7.91711  Sterimol/L: 12.7367 
 
 Surface and Volume Properties
  Accessible surface: 520.472  Positive charged surface: 205.874  Negative charged surface: 312.29  Volume: 284.875
  Hydrophobic surface: 407.857  Hydrophilic surface: 112.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.