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MAYBRIDGE-ZINC00160724

 MMsINC code: MMs02144113
Type: Neutral
Formula: C15H9BrN2O3
SMILES:   Brc1cc(\C=N\N2C(=O)c3c(cccc3)C2=O)c(O)cc1
InChI:   InChI=1/C15H9BrN2O3/c16-10-5-6-13(19)9(7-10)8-17-18-14(20)11-3-1-2-4-12(11)15(18)21/h1-8,19H/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.152 g/mol  logS: -4.67031  SlogP: 2.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146302  Sterimol/B1: 2.27428  Sterimol/B2: 2.27443  Sterimol/B3: 3.83425
  Sterimol/B4: 5.2429  Sterimol/L: 16.325 
 
 Surface and Volume Properties
  Accessible surface: 517.66  Positive charged surface: 232.001  Negative charged surface: 285.659  Volume: 267.125
  Hydrophobic surface: 381.086  Hydrophilic surface: 136.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.