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APOLLO-ZINC02025120

 MMsINC code: MMs00050134
Type: Neutral
Formula: C9H8BrNO3
SMILES:   Brc1c(C(=O)C(O)=O)c(N)ccc1C
InChI:   InChI=1/C9H8BrNO3/c1-4-2-3-5(11)6(7(4)10)8(12)9(13)14/h2-3H,11H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.071 g/mol  logS: -2.65737  SlogP: 1.60702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796507  Sterimol/B1: 3.26383  Sterimol/B2: 3.613  Sterimol/B3: 3.64319
  Sterimol/B4: 5.74044  Sterimol/L: 11.2007 
 
 Surface and Volume Properties
  Accessible surface: 387.945  Positive charged surface: 173.333  Negative charged surface: 214.613  Volume: 189
  Hydrophobic surface: 219.444  Hydrophilic surface: 168.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00050135
APOLLO-ZINC02025120