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CHEMBRIDGE-ZINC04899137

 MMsINC code: MMs00809614
Type: Neutral
Formula: C14H10BrN3O4
SMILES:   Brc1ccccc1C(O\N=C(/N)\c1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C14H10BrN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.78 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: 2.1154e-07  Sterimol/B1: 2.16298  Sterimol/B2: 2.16902  Sterimol/B3: 2.73458
  Sterimol/B4: 6.74216  Sterimol/L: 17.5524 
 
 Surface and Volume Properties
  Accessible surface: 541.578  Positive charged surface: 213.577  Negative charged surface: 328  Volume: 276.25
  Hydrophobic surface: 373.215  Hydrophilic surface: 168.363
 
 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.