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PUBCHEM-ZINC05579920

 MMsINC code: MMs03313102
Type: Neutral
Formula: C14H8Br2N4
SMILES:   Brc1ccc(cc1)-c1nnc(nn1)-c1ccc(Br)cc1
InChI:   InChI=1/C14H8Br2N4/c15-11-5-1-9(2-6-11)13-17-19-14(20-18-13)10-3-7-12(16)8-4-10/h1-8H

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Potential Energy
Epot(MMFF94)=91.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.054 g/mol  logS: -7.35438  SlogP: 4.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.12251e-07  Sterimol/B1: 2.1653  Sterimol/B2: 2.16783  Sterimol/B3: 2.42201
  Sterimol/B4: 4.83457  Sterimol/L: 19.2369 
 
 Surface and Volume Properties
  Accessible surface: 528.291  Positive charged surface: 155.6  Negative charged surface: 361.621  Volume: 281.125
  Hydrophobic surface: 456.576  Hydrophilic surface: 71.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.