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PUBCHEM-ZINC03147983

 MMsINC code: MMs03001381
Type: Neutral
Formula: C15H11BrN2O5
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=N\c2ccc(cc2)C(OC)=O)c1O
InChI:   InChI=1/C15H11BrN2O5/c1-23-15(20)9-2-4-11(5-3-9)17-8-10-6-12(18(21)22)7-13(16)14(10)19/h2-8,19H,1H3/b17-8+

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Potential Energy
Epot(MMFF94)=92.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.166 g/mol  logS: -5.21002  SlogP: 3.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017096  Sterimol/B1: 2.92707  Sterimol/B2: 2.96928  Sterimol/B3: 3.97567
  Sterimol/B4: 6.16841  Sterimol/L: 17.9368 
 
 Surface and Volume Properties
  Accessible surface: 571.697  Positive charged surface: 274.906  Negative charged surface: 296.791  Volume: 293
  Hydrophobic surface: 406.408  Hydrophilic surface: 165.289
 
 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.