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NCID-ZINC01696269

 MMsINC code: MMs02327049
Type: Ionized
Formula: C6H5BrN3O4-
SMILES:   BrC=1C(=O)NC(=O)N(CC(=O)[O-])C=1N
InChI:   InChI=1/C6H6BrN3O4/c7-3-4(8)10(1-2(11)12)6(14)9-5(3)13/h1,8H2,(H,11,12)(H,9,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-5.79537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.027 g/mol  logS: -1.76855  SlogP: -2.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682669  Sterimol/B1: 2.48154  Sterimol/B2: 3.6419  Sterimol/B3: 3.74685
  Sterimol/B4: 5.73567  Sterimol/L: 10.4383 
 
 Surface and Volume Properties
  Accessible surface: 362.84  Positive charged surface: 148.185  Negative charged surface: 214.655  Volume: 168.875
  Hydrophobic surface: 123.544  Hydrophilic surface: 239.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02327048
NCID-ZINC01696269