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CHEMSTAR-ZINC00142149

 MMsINC code: MMs01073183
Type: Neutral
Formula: C13H11BrN2O3
SMILES:   Brc1oc(cc1)C(=O)NNC(=O)Cc1ccccc1
InChI:   InChI=1/C13H11BrN2O3/c14-11-7-6-10(19-11)13(18)16-15-12(17)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.146 g/mol  logS: -4.79809  SlogP: 2.04577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049262  Sterimol/B1: 3.61715  Sterimol/B2: 3.61866  Sterimol/B3: 4.49402
  Sterimol/B4: 5.01234  Sterimol/L: 16.5271 
 
 Surface and Volume Properties
  Accessible surface: 530.902  Positive charged surface: 242.051  Negative charged surface: 288.851  Volume: 255.75
  Hydrophobic surface: 420.06  Hydrophilic surface: 110.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.