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NANOSIN-ZINC01497144

 MMsINC code: MMs02193958
Type: Neutral
Formula: C10H11BrN2O2
SMILES:   Brc1cc(C(=O)NN=C(C)C)c(O)cc1
InChI:   InChI=1/C10H11BrN2O2/c1-6(2)12-13-10(15)8-5-7(11)3-4-9(8)14/h3-5,14H,1-2H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.114 g/mol  logS: -2.81221  SlogP: 2.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137478  Sterimol/B1: 2.26314  Sterimol/B2: 2.52654  Sterimol/B3: 4.27694
  Sterimol/B4: 5.67003  Sterimol/L: 13.2842 
 
 Surface and Volume Properties
  Accessible surface: 451.228  Positive charged surface: 213.069  Negative charged surface: 238.159  Volume: 214.375
  Hydrophobic surface: 349.63  Hydrophilic surface: 101.598
 
 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.