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PUBCHEM-ZINC01745837

 MMsINC code: MMs02819775
Type: Neutral
Formula: C13H11BrN6O2
SMILES:   BrCC(=O)Nc1cc(-n2c3N=C(NC(=O)c3nc2)N)ccc1
InChI:   InChI=1/C13H11BrN6O2/c14-5-9(21)17-7-2-1-3-8(4-7)20-6-16-10-11(20)18-13(15)19-12(10)22/h1-4,6H,5H2,(H,17,21)(H3,15,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.175 g/mol  logS: -4.22055  SlogP: 0.8953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0722789  Sterimol/B1: 2.097  Sterimol/B2: 2.76293  Sterimol/B3: 5.45794
  Sterimol/B4: 6.06112  Sterimol/L: 16.3496 
 
 Surface and Volume Properties
  Accessible surface: 540.398  Positive charged surface: 291.357  Negative charged surface: 249.041  Volume: 277.125
  Hydrophobic surface: 227.005  Hydrophilic surface: 313.393
 
 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.