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PUBCHEM-ZINC06906164

 MMsINC code: MMs03896682
Type: Neutral
Formula: C10H13BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C10H13BrN2O/c1-10(2,3)13-9(14)7-4-8(11)6-12-5-7/h4-6H,1-3H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.131 g/mol  logS: -2.34489  SlogP: 2.3724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904098  Sterimol/B1: 2.37572  Sterimol/B2: 3.11747  Sterimol/B3: 4.37642
  Sterimol/B4: 4.87351  Sterimol/L: 13.1776 
 
 Surface and Volume Properties
  Accessible surface: 425.686  Positive charged surface: 235.653  Negative charged surface: 190.033  Volume: 213.75
  Hydrophobic surface: 332.529  Hydrophilic surface: 93.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.