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ASINEX-ZINC05001919

MMsINC code: MMs00431203

Type: Neutral
Formula: C16H15BrN6O
SMILES:   Brc1ccc(NC(=O)NC(C)c2[nH]nc(n2)-c2ccncc2)cc1
InChI:   InChI=1/C16H15BrN6O/c1-10(19-16(24)20-13-4-2-12(17)3-5-13)14-21-15(23-22-14)11-6-8-18-9-7-11/h2-10H,1H3,(H2,19,20,24)(H,21,22,23)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.241 g/mol  logS: -4.47153  SlogP: 3.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494684  Sterimol/B1: 2.2353  Sterimol/B2: 2.43399  Sterimol/B3: 5.204
  Sterimol/B4: 7.60868  Sterimol/L: 19.8966 
 
 Surface and Volume Properties
  Accessible surface: 614.724  Positive charged surface: 352.613  Negative charged surface: 262.111  Volume: 319.125
  Hydrophobic surface: 459.011  Hydrophilic surface: 155.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.