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ASINEX-ZINC00777843

 MMsINC code: MMs00157679
Type: Neutral
Formula: C15H17BrN6O2
SMILES:   Brc1ccc(OCCN(C#N)c2nc(nc(OC)n2)N(C)C)cc1
InChI:   InChI=1/C15H17BrN6O2/c1-21(2)13-18-14(20-15(19-13)23-3)22(10-17)8-9-24-12-6-4-11(16)5-7-12/h4-7H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.245 g/mol  logS: -5.52906  SlogP: 2.07518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131943  Sterimol/B1: 2.08595  Sterimol/B2: 4.64327  Sterimol/B3: 4.80103
  Sterimol/B4: 9.15066  Sterimol/L: 16.9758 
 
 Surface and Volume Properties
  Accessible surface: 614.604  Positive charged surface: 399.905  Negative charged surface: 214.699  Volume: 328.875
  Hydrophobic surface: 502.053  Hydrophilic surface: 112.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.