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PUBCHEM-ZINC05898479

 MMsINC code: MMs03434814
Type: Neutral
Formula: C10H10BrN5
SMILES:   Brc1ccccc1Cc1nc(nc(n1)N)N
InChI:   InChI=1/C10H10BrN5/c11-7-4-2-1-3-6(7)5-8-14-9(12)16-10(13)15-8/h1-4H,5H2,(H4,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.129 g/mol  logS: -3.82058  SlogP: 1.38927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134107  Sterimol/B1: 2.65143  Sterimol/B2: 3.364  Sterimol/B3: 4.28601
  Sterimol/B4: 6.14501  Sterimol/L: 11.376 
 
 Surface and Volume Properties
  Accessible surface: 436.317  Positive charged surface: 259.965  Negative charged surface: 176.352  Volume: 217.5
  Hydrophobic surface: 250.506  Hydrophilic surface: 185.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.