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PUBCHEM-ZINC03995767

 MMsINC code: MMs03086483
Type: Neutral
Formula: C9H7BrN2O2
SMILES:   Brc1c2c([nH]c(O)c2N=O)ccc1C
InChI:   InChI=1/C9H7BrN2O2/c1-4-2-3-5-6(7(4)10)8(12-14)9(13)11-5/h2-3,11,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.071 g/mol  logS: -3.33189  SlogP: 3.34232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156217  Sterimol/B1: 2.26857  Sterimol/B2: 2.52147  Sterimol/B3: 4.27144
  Sterimol/B4: 5.09722  Sterimol/L: 11.3162 
 
 Surface and Volume Properties
  Accessible surface: 382.229  Positive charged surface: 156.186  Negative charged surface: 220.135  Volume: 184.875
  Hydrophobic surface: 300.038  Hydrophilic surface: 82.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.