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SIAL-ZINC05319184

 MMsINC code: MMs03929753
Type: Neutral
Formula: C19H14BrN5O3
SMILES:   Br\C(=C/c1ccccc1)\C=N\NC(=O)c1[nH]nc(c1)-c1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C19H14BrN5O3/c20-15(9-13-5-2-1-3-6-13)12-21-24-19(26)18-11-17(22-23-18)14-7-4-8-16(10-14)25(27)28/h1-12H,(H,22,23)(H,24,26)/b15-9-,21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.257 g/mol  logS: -6.97742  SlogP: 4.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573686  Sterimol/B1: 2.70176  Sterimol/B2: 2.86744  Sterimol/B3: 3.69616
  Sterimol/B4: 5.09933  Sterimol/L: 23.5229 
 
 Surface and Volume Properties
  Accessible surface: 672.277  Positive charged surface: 295.618  Negative charged surface: 376.659  Volume: 354.25
  Hydrophobic surface: 448.275  Hydrophilic surface: 224.002
 
 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.