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ENAMINE-ZINC04962401

 MMsINC code: MMs01570029
Type: Neutral
Formula: C21H15ClN4O
SMILES:   Clc1ccc(Oc2cc(ccc2)\C=N\Nc2nncc3c2cccc3)cc1
InChI:   InChI=1/C21H15ClN4O/c22-17-8-10-18(11-9-17)27-19-6-3-4-15(12-19)13-23-25-21-20-7-2-1-5-16(20)14-24-26-21/h1-14H,(H,25,26)/b23-13+

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Potential Energy
Epot(MMFF94)=127.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.831 g/mol  logS: -6.44773  SlogP: 5.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312348  Sterimol/B1: 3.08801  Sterimol/B2: 3.73304  Sterimol/B3: 4.23539
  Sterimol/B4: 7.43781  Sterimol/L: 18.9648 
 
 Surface and Volume Properties
  Accessible surface: 650.536  Positive charged surface: 326.196  Negative charged surface: 314.568  Volume: 343.5
  Hydrophobic surface: 566.579  Hydrophilic surface: 83.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.