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PUBCHEM-ZINC02532441

MMsINC code: MMs02895909

Type: Neutral
Formula: C8H9BrN4O2
SMILES:   Brc1nc2c(n1C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C8H9BrN4O2/c1-11-5-4(10-7(11)9)6(14)13(3)8(15)12(5)2/h1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.09 g/mol  logS: -2.38046  SlogP: 1.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321808  Sterimol/B1: 2.51286  Sterimol/B2: 2.51514  Sterimol/B3: 4.07228
  Sterimol/B4: 5.45452  Sterimol/L: 11.397 
 
 Surface and Volume Properties
  Accessible surface: 400.56  Positive charged surface: 234.716  Negative charged surface: 165.845  Volume: 199.75
  Hydrophobic surface: 299.298  Hydrophilic surface: 101.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.