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NCID-ZINC05390006

 MMsINC code: MMs02458117
Type: Neutral
Formula: C9H9BrN2O4
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)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=72.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.085 g/mol  logS: -3.38501  SlogP: 2.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940753  Sterimol/B1: 2.11814  Sterimol/B2: 3.49324  Sterimol/B3: 4.05586
  Sterimol/B4: 5.82995  Sterimol/L: 13.3714 
 
 Surface and Volume Properties
  Accessible surface: 428.986  Positive charged surface: 161.964  Negative charged surface: 267.022  Volume: 208.625
  Hydrophobic surface: 238.266  Hydrophilic surface: 190.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02458118
NCID-ZINC05390006