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CHEMBRIDGE-ZINC04946538

 MMsINC code: MMs00812036
Type: Neutral
Formula: C14H10BrN3O4
SMILES:   Brc1ccc(cc1)C(O\N=C(\N)/c1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C14H10BrN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17)

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Potential Energy
Epot(MMFF94)=109.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.155 g/mol  logS: -5.80885  SlogP: 2.8346  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.71433e-07  Sterimol/B1: 2.16567  Sterimol/B2: 2.16633  Sterimol/B3: 2.5505
  Sterimol/B4: 6.18618  Sterimol/L: 19.0054 
 
 Surface and Volume Properties
  Accessible surface: 543.934  Positive charged surface: 202.013  Negative charged surface: 341.921  Volume: 277.75
  Hydrophobic surface: 362.778  Hydrophilic surface: 181.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.