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PUBCHEM-ZINC06863101

 MMsINC code: MMs03881334
Type: Neutral
Formula: C15H9BrN4O3
SMILES:   BrC=1C=CC2=NC(=O)C(N\N=C\c3cc([N+](=O)[O-])ccc3)=C2C=1
InChI:   InChI=1/C15H9BrN4O3/c16-10-4-5-13-12(7-10)14(15(21)18-13)19-17-8-9-2-1-3-11(6-9)20(22)23/h1-8H,(H,18,19,21)/b17-8+

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Potential Energy
Epot(MMFF94)=107.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.166 g/mol  logS: -5.83607  SlogP: 2.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.11128e-07  Sterimol/B1: 2.1635  Sterimol/B2: 2.1685  Sterimol/B3: 4.15052
  Sterimol/B4: 7.31694  Sterimol/L: 16.3491 
 
 Surface and Volume Properties
  Accessible surface: 534.814  Positive charged surface: 199.896  Negative charged surface: 334.918  Volume: 285.375
  Hydrophobic surface: 326.499  Hydrophilic surface: 208.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.