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PUBCHEM-ZINC02001789

 MMsINC code: MMs02843851
Type: Neutral
Formula: C10H8BrNO3
SMILES:   Brc1cc2C=C([N+](=O)[O-])C(Oc2cc1)C
InChI:   InChI=1/C10H8BrNO3/c1-6-9(12(13)14)5-7-4-8(11)2-3-10(7)15-6/h2-6H,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.082 g/mol  logS: -4.30734  SlogP: 2.8476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276254  Sterimol/B1: 2.51054  Sterimol/B2: 2.80562  Sterimol/B3: 3.08151
  Sterimol/B4: 5.81318  Sterimol/L: 12.786 
 
 Surface and Volume Properties
  Accessible surface: 407.332  Positive charged surface: 160.106  Negative charged surface: 247.226  Volume: 199.375
  Hydrophobic surface: 309.28  Hydrophilic surface: 98.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.