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CHEMDIV-ZINC03906271

 MMsINC code: MMs00919008
Type: Neutral
Formula: C15H13BrN4O2
SMILES:   BrC=1C=Cc2n(C=1)c(NCC(OC)=O)c(n2)-c1ncccc1
InChI:   InChI=1/C15H13BrN4O2/c1-22-13(21)8-18-15-14(11-4-2-3-7-17-11)19-12-6-5-10(16)9-20(12)15/h2-7,9,18H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.199 g/mol  logS: -3.39653  SlogP: 2.859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0254811  Sterimol/B1: 2.05886  Sterimol/B2: 2.36791  Sterimol/B3: 2.99041
  Sterimol/B4: 10.2827  Sterimol/L: 14.3272 
 
 Surface and Volume Properties
  Accessible surface: 560.347  Positive charged surface: 311.891  Negative charged surface: 248.456  Volume: 291.25
  Hydrophobic surface: 480.524  Hydrophilic surface: 79.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.