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PUBCHEM-ZINC00413276

 MMsINC code: MMs02678759
Type: Tautomer
Formula: C13H14BrN3O2
SMILES:   BrCC1N(C=2N(C1)C(=O)CN=2)c1ccc(OC)cc1
InChI:   InChI=1/C13H14BrN3O2/c1-19-11-4-2-9(3-5-11)17-10(6-14)8-16-12(18)7-15-13(16)17/h2-5,10H,6-8H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.178 g/mol  logS: -3.13988  SlogP: 1.4769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110601  Sterimol/B1: 2.9542  Sterimol/B2: 4.23989  Sterimol/B3: 4.40418
  Sterimol/B4: 5.59068  Sterimol/L: 14.8924 
 
 Surface and Volume Properties
  Accessible surface: 487.476  Positive charged surface: 322.302  Negative charged surface: 165.174  Volume: 260.375
  Hydrophobic surface: 338.122  Hydrophilic surface: 149.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02678758
PUBCHEM-ZINC00413276