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ACROSORGANICS-ZINC00168194

 MMsINC code: MMs00006438
Type: Neutral
Formula: C7H4BrN3O2
SMILES:   Brc1n[nH]c2c1cccc2[N+](=O)[O-]
InChI:   InChI=1/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.032 g/mol  logS: -3.85948  SlogP: 2.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.47165e-07  Sterimol/B1: 2.16515  Sterimol/B2: 2.16685  Sterimol/B3: 2.56193
  Sterimol/B4: 6.15265  Sterimol/L: 11.6713 
 
 Surface and Volume Properties
  Accessible surface: 351.167  Positive charged surface: 96.4135  Negative charged surface: 248.944  Volume: 163.625
  Hydrophobic surface: 220.855  Hydrophilic surface: 130.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.