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CHEMBLOCK-ZINC04557840

 MMsINC code: MMs00556648
Type: Neutral
Formula: C21H15BrN4
SMILES:   Brc1ccccc1\N=C\c1nnn(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H15BrN4/c22-18-13-7-8-14-19(18)23-15-20-21(16-9-3-1-4-10-16)26(25-24-20)17-11-5-2-6-12-17/h1-15H/b23-15+

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Potential Energy
Epot(MMFF94)=109.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.283 g/mol  logS: -6.62228  SlogP: 5.4474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394181  Sterimol/B1: 2.53837  Sterimol/B2: 2.88964  Sterimol/B3: 3.56317
  Sterimol/B4: 9.10729  Sterimol/L: 17.5165 
 
 Surface and Volume Properties
  Accessible surface: 619.401  Positive charged surface: 270.461  Negative charged surface: 348.94  Volume: 349.5
  Hydrophobic surface: 557.604  Hydrophilic surface: 61.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.