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PUBCHEM-ZINC01537305

 MMsINC code: MMs02813942
Type: Neutral
Formula: C9H11BrN4O2
SMILES:   Brc1c2c(ncnc2N)n(c1)COCCO
InChI:   InChI=1/C9H11BrN4O2/c10-6-3-14(5-16-2-1-15)9-7(6)8(11)12-4-13-9/h3-4,15H,1-2,5H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.117 g/mol  logS: -2.47684  SlogP: 1.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214051  Sterimol/B1: 2.43651  Sterimol/B2: 2.88148  Sterimol/B3: 4.34317
  Sterimol/B4: 5.84012  Sterimol/L: 13.9125 
 
 Surface and Volume Properties
  Accessible surface: 454.866  Positive charged surface: 293.679  Negative charged surface: 156.173  Volume: 218.625
  Hydrophobic surface: 260.249  Hydrophilic surface: 194.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.