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NCID-ZINC05390006

 MMsINC code: MMs02458118
Type: Ionized
Formula: C9H8BrN2O4-
SMILES:   Brc1cc([N+](=O)[O-])c(NC(C(=O)[O-])C)cc1
InChI:   InChI=1/C9H9BrN2O4/c1-5(9(13)14)11-7-3-2-6(10)4-8(7)12(15)16/h2-5,11H,1H3,(H,13,14)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.077 g/mol  logS: -3.64546  SlogP: 0.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776719  Sterimol/B1: 2.28436  Sterimol/B2: 3.34576  Sterimol/B3: 3.96659
  Sterimol/B4: 5.89043  Sterimol/L: 13.1418 
 
 Surface and Volume Properties
  Accessible surface: 426.969  Positive charged surface: 141.207  Negative charged surface: 285.762  Volume: 208.5
  Hydrophobic surface: 248.628  Hydrophilic surface: 178.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02458117
NCID-ZINC05390006