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ENAMINE-ZINC04149140

 MMsINC code: MMs01531830
Type: Tautomer
Formula: C15H12BrN5
SMILES:   Brc1cc(ccc1)C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C15H12BrN5/c16-10-5-3-4-9(8-10)13-19-14(17)20-15-18-11-6-1-2-7-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.2 g/mol  logS: -5.43226  SlogP: 3.1814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170153  Sterimol/B1: 3.53628  Sterimol/B2: 4.01251  Sterimol/B3: 4.77648
  Sterimol/B4: 7.595  Sterimol/L: 12.4985 
 
 Surface and Volume Properties
  Accessible surface: 511.479  Positive charged surface: 256.679  Negative charged surface: 254.8  Volume: 276.625
  Hydrophobic surface: 360.24  Hydrophilic surface: 151.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01531829
ENAMINE-ZINC04149140