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ACROSORGANICS-ZINC03884499

 MMsINC code: MMs00016334
Type: Neutral
Formula: C7H7BrN2O2
SMILES:   Brc1cc([N+](=O)[O-])cc(C)c1N
InChI:   InChI=1/C7H7BrN2O2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.049 g/mol  logS: -3.14685  SlogP: 2.24792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184844  Sterimol/B1: 2.16125  Sterimol/B2: 2.38321  Sterimol/B3: 2.51216
  Sterimol/B4: 7.33506  Sterimol/L: 10.1157 
 
 Surface and Volume Properties
  Accessible surface: 355.717  Positive charged surface: 129.307  Negative charged surface: 226.41  Volume: 165.75
  Hydrophobic surface: 233.215  Hydrophilic surface: 122.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.