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PUBCHEM-ZINC05842592

 MMsINC code: MMs03411612
Type: Neutral
Formula: C15H13BrN4O3
SMILES:   Brc1cc2c(nc1)N(c1cc([N+](=O)[O-])ccc1N(C)C2=O)CC
InChI:   InChI=1/C15H13BrN4O3/c1-3-19-13-7-10(20(22)23)4-5-12(13)18(2)15(21)11-6-9(16)8-17-14(11)19/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.198 g/mol  logS: -4.6156  SlogP: 3.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37367  Sterimol/B1: 2.46432  Sterimol/B2: 4.24301  Sterimol/B3: 5.83369
  Sterimol/B4: 7.88232  Sterimol/L: 14.5135 
 
 Surface and Volume Properties
  Accessible surface: 529.821  Positive charged surface: 255.072  Negative charged surface: 274.749  Volume: 293.75
  Hydrophobic surface: 384.289  Hydrophilic surface: 145.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.