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CHEMBLOCK-ZINC01698483

 MMsINC code: MMs00528638
Type: Neutral
Formula: C6H8BrN3O2
SMILES:   BrC=1C(=O)N(C)C(=O)N(C)C=1N
InChI:   InChI=1/C6H8BrN3O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.35664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.053 g/mol  logS: -1.40627  SlogP: 0.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346133  Sterimol/B1: 2.3646  Sterimol/B2: 2.37404  Sterimol/B3: 2.51311
  Sterimol/B4: 7.34293  Sterimol/L: 9.47705 
 
 Surface and Volume Properties
  Accessible surface: 350.05  Positive charged surface: 211.647  Negative charged surface: 138.403  Volume: 165.375
  Hydrophobic surface: 231.799  Hydrophilic surface: 118.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.