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PUBCHEM-ZINC03152623

 MMsINC code: MMs03001991
Type: Neutral
Formula: C19H13BrN2
SMILES:   Brc1c2-c(cc1)c([nH]nc2-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H13BrN2/c20-16-12-11-15-17(16)19(14-9-5-2-6-10-14)22-21-18(15)13-7-3-1-4-8-13/h1-12,21H

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Potential Energy
Epot(MMFF94)=127.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.231 g/mol  logS: -7.57955  SlogP: 5.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381741  Sterimol/B1: 2.72359  Sterimol/B2: 3.27807  Sterimol/B3: 3.28598
  Sterimol/B4: 5.92059  Sterimol/L: 16.4425 
 
 Surface and Volume Properties
  Accessible surface: 525.679  Positive charged surface: 244.857  Negative charged surface: 267.341  Volume: 299.625
  Hydrophobic surface: 488.778  Hydrophilic surface: 36.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03001992
PUBCHEM-ZINC03152623