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PUBCHEM-ZINC05973855

 MMsINC code: MMs03469411
Type: Neutral
Formula: C6H6BrN3O3
SMILES:   BrCC1Oc2nc([N+](=O)[O-])cn2C1
InChI:   InChI=1/C6H6BrN3O3/c7-1-4-2-9-3-5(10(11)12)8-6(9)13-4/h3-4H,1-2H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.036 g/mol  logS: -2.87909  SlogP: 1.2136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454344  Sterimol/B1: 2.48384  Sterimol/B2: 2.87819  Sterimol/B3: 2.97408
  Sterimol/B4: 4.71361  Sterimol/L: 12.8124 
 
 Surface and Volume Properties
  Accessible surface: 379.483  Positive charged surface: 156.844  Negative charged surface: 222.64  Volume: 166.25
  Hydrophobic surface: 116.433  Hydrophilic surface: 263.05
 
 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.