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PUBCHEM-ZINC05521519

 MMsINC code: MMs03296157
Type: Neutral
Formula: C9H6Br2N4O2
SMILES:   Brc1cc(Br)cc2c1[nH]c(O)c2N=NC(=O)N
InChI:   InChI=1/C9H6Br2N4O2/c10-3-1-4-6(5(11)2-3)13-8(16)7(4)14-15-9(12)17/h1-2,13,16H,(H2,12,17)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.981 g/mol  logS: -4.20833  SlogP: 3.5609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00289464  Sterimol/B1: 2.24383  Sterimol/B2: 2.28817  Sterimol/B3: 3.92417
  Sterimol/B4: 6.06077  Sterimol/L: 13.458 
 
 Surface and Volume Properties
  Accessible surface: 470.042  Positive charged surface: 164.798  Negative charged surface: 298.86  Volume: 231.25
  Hydrophobic surface: 286.233  Hydrophilic surface: 183.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.