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AURORAFEINCHEMIE-ZINC02391428

 MMsINC code: MMs00452992
Type: Neutral
Formula: C20H15ClN4
SMILES:   Clc1nnc(NN(c2ccccc2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C20H15ClN4/c21-19-17-13-7-8-14-18(17)20(23-22-19)24-25(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,23,24)

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Potential Energy
Epot(MMFF94)=125.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.821 g/mol  logS: -6.38973  SlogP: 5.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151902  Sterimol/B1: 2.48431  Sterimol/B2: 4.213  Sterimol/B3: 5.40132
  Sterimol/B4: 9.48567  Sterimol/L: 14.185 
 
 Surface and Volume Properties
  Accessible surface: 571.021  Positive charged surface: 264.746  Negative charged surface: 297.682  Volume: 324.875
  Hydrophobic surface: 526.825  Hydrophilic surface: 44.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.