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PUBCHEM-ZINC05842743

 MMsINC code: MMs03411695
Type: Neutral
Formula: C15H13BrN4O3
SMILES:   Brc1cc2c(nc1)N(c1c(N(C)C2=O)cc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C15H13BrN4O3/c1-3-19-12-5-4-10(20(22)23)7-13(12)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)=119.728 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: 0.358942  Sterimol/B1: 2.22294  Sterimol/B2: 2.84129  Sterimol/B3: 6.25092
  Sterimol/B4: 7.41106  Sterimol/L: 14.4265 
 
 Surface and Volume Properties
  Accessible surface: 530.143  Positive charged surface: 256.391  Negative charged surface: 273.752  Volume: 294.25
  Hydrophobic surface: 384.865  Hydrophilic surface: 145.278
 
 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.