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ASINEX-ZINC00800529

 MMsINC code: MMs00169895
Type: Neutral
Formula: C16H15BrN4O3
SMILES:   Brc1cc(cc(OC)c1OC)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C16H15BrN4O3/c1-7-12-13(9(6-18)15(19)24-16(12)21-20-7)8-4-10(17)14(23-3)11(5-8)22-2/h4-5,13H,19H2,1-3H3,(H,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.225 g/mol  logS: -4.53929  SlogP: 2.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331139  Sterimol/B1: 2.2137  Sterimol/B2: 4.65505  Sterimol/B3: 5.42017
  Sterimol/B4: 7.84  Sterimol/L: 12.9286 
 
 Surface and Volume Properties
  Accessible surface: 569.763  Positive charged surface: 341.738  Negative charged surface: 228.025  Volume: 316.875
  Hydrophobic surface: 374.899  Hydrophilic surface: 194.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.