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ENAMINE-ZINC06190126

 MMsINC code: MMs01659508
Type: Neutral
Formula: C21H16Cl2N2
SMILES:   Clc1cc(Cl)ccc1\C=C\c1ccc(N=Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H16Cl2N2/c1-15-2-10-19(11-3-15)24-25-20-12-5-16(6-13-20)4-7-17-8-9-18(22)14-21(17)23/h2-14H,1H3/b7-4+,25-24+

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Potential Energy
Epot(MMFF94)=94.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.279 g/mol  logS: -7.78091  SlogP: 7.88762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00121278  Sterimol/B1: 2.10181  Sterimol/B2: 2.51203  Sterimol/B3: 4.71925
  Sterimol/B4: 4.86181  Sterimol/L: 22.5534 
 
 Surface and Volume Properties
  Accessible surface: 653.221  Positive charged surface: 271.628  Negative charged surface: 381.593  Volume: 346.625
  Hydrophobic surface: 653.221  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.