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NCID-ZINC01696269

 MMsINC code: MMs02327048
Type: Neutral
Formula: C6H6BrN3O4
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)

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Potential Energy
Epot(MMFF94)=5.02236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.035 g/mol  logS: -1.5081  SlogP: -0.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111897  Sterimol/B1: 2.11762  Sterimol/B2: 4.03537  Sterimol/B3: 4.08018
  Sterimol/B4: 4.72483  Sterimol/L: 10.9539 
 
 Surface and Volume Properties
  Accessible surface: 367.171  Positive charged surface: 168.69  Negative charged surface: 198.481  Volume: 171.875
  Hydrophobic surface: 113.101  Hydrophilic surface: 254.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02327049
NCID-ZINC01696269