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PUBCHEM-ZINC02032880

 MMsINC code: MMs02859637
Type: Neutral
Formula: C8H4Br2N4
SMILES:   Brc1n2c(nc1)-c1n(C=C2)c(Br)cn1
InChI:   InChI=1/C8H4Br2N4/c9-5-3-11-7-8-12-4-6(10)14(8)2-1-13(5)7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.956 g/mol  logS: -4.31774  SlogP: 2.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.06283e-08  Sterimol/B1: 2.16572  Sterimol/B2: 2.16645  Sterimol/B3: 2.4279
  Sterimol/B4: 5.15411  Sterimol/L: 12.5939 
 
 Surface and Volume Properties
  Accessible surface: 403.593  Positive charged surface: 141.82  Negative charged surface: 261.772  Volume: 199.625
  Hydrophobic surface: 366.43  Hydrophilic surface: 37.163
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.