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PUBCHEM-ZINC03122915

 MMsINC code: MMs02997014
Type: Neutral
Formula: C14H10BrN3O5
SMILES:   Brc1cc(C(=O)N\N=C\c2cc([N+](=O)[O-])ccc2O)c(O)cc1
InChI:   InChI=1/C14H10BrN3O5/c15-9-1-3-13(20)11(6-9)14(21)17-16-7-8-5-10(18(22)23)2-4-12(8)19/h1-7,19-20H,(H,17,21)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.154 g/mol  logS: -4.69487  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00192549  Sterimol/B1: 2.14808  Sterimol/B2: 2.35576  Sterimol/B3: 3.44777
  Sterimol/B4: 6.49276  Sterimol/L: 17.6765 
 
 Surface and Volume Properties
  Accessible surface: 559.182  Positive charged surface: 240.062  Negative charged surface: 319.12  Volume: 284.625
  Hydrophobic surface: 336.159  Hydrophilic surface: 223.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.