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PUBCHEM-ZINC06505072

 MMsINC code: MMs03774159
Type: Neutral
Formula: C12H13BrN4O2
SMILES:   Brc1cc(\C=N\C=2C(=O)N(N(C)C=2N)C)c(O)cc1
InChI:   InChI=1/C12H13BrN4O2/c1-16-11(14)10(12(19)17(16)2)15-6-7-5-8(13)3-4-9(7)18/h3-6,18H,14H2,1-2H3/b15-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.166 g/mol  logS: -2.58673  SlogP: 1.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0090443  Sterimol/B1: 2.38328  Sterimol/B2: 2.43096  Sterimol/B3: 3.36965
  Sterimol/B4: 5.69695  Sterimol/L: 14.8995 
 
 Surface and Volume Properties
  Accessible surface: 502.705  Positive charged surface: 316.818  Negative charged surface: 185.887  Volume: 258.75
  Hydrophobic surface: 361.912  Hydrophilic surface: 140.793
 
 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.