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NCID-ZINC01700651

MMsINC code: MMs02330383

Type: Neutral
Formula: C10H9Br2NO
SMILES:   BrC1C(Br)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C10H9Br2NO/c1-13-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5,8-9H,1H3/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.996 g/mol  logS: -3.79044  SlogP: 3.3779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0972254  Sterimol/B1: 2.03723  Sterimol/B2: 3.30472  Sterimol/B3: 4.08767
  Sterimol/B4: 6.86167  Sterimol/L: 11.0128 
 
 Surface and Volume Properties
  Accessible surface: 402.49  Positive charged surface: 176.029  Negative charged surface: 226.461  Volume: 214.375
  Hydrophobic surface: 234.6  Hydrophilic surface: 167.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.