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ASINEX-ZINC04611306

 MMsINC code: MMs00355984
Type: Neutral
Formula: C18H15BrN6O
SMILES:   Brc1cc(\C=N\Nc2nc3[nH]c4c(cc(cc4)C)c3nn2)c(OC)cc1
InChI:   InChI=1/C18H15BrN6O/c1-10-3-5-14-13(7-10)16-17(21-14)22-18(25-23-16)24-20-9-11-8-12(19)4-6-15(11)26-2/h3-9H,1-2H3,(H2,21,22,24,25)/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.263 g/mol  logS: -6.9889  SlogP: 4.03162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00306268  Sterimol/B1: 2.37927  Sterimol/B2: 2.38998  Sterimol/B3: 2.51265
  Sterimol/B4: 6.83255  Sterimol/L: 20.3226 
 
 Surface and Volume Properties
  Accessible surface: 638.97  Positive charged surface: 363.754  Negative charged surface: 269.588  Volume: 338.625
  Hydrophobic surface: 501.068  Hydrophilic surface: 137.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.