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PUBCHEM-ZINC05161750

 MMsINC code: MMs03217207
Type: Neutral
Formula: C14H9BrN2O4
SMILES:   Brc1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N
InChI:   InChI=1/C14H9BrN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)8-5(16)1-2-7(18)10(8)13(9)20/h1-3,18-19H,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.14 g/mol  logS: -3.69325  SlogP: 1.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118267  Sterimol/B1: 2.33959  Sterimol/B2: 2.43811  Sterimol/B3: 4.63516
  Sterimol/B4: 5.03268  Sterimol/L: 13.4115 
 
 Surface and Volume Properties
  Accessible surface: 475.906  Positive charged surface: 264.289  Negative charged surface: 211.618  Volume: 255.375
  Hydrophobic surface: 252.015  Hydrophilic surface: 223.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.