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PUBCHEM-ZINC00229360

 MMsINC code: MMs02642661
Type: Neutral
Formula: C15H17BrN4O
SMILES:   Brc1ccc(cc1)\C=N\NC(=O)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C15H17BrN4O/c1-10-14(11(2)19-18-10)7-8-15(21)20-17-9-12-3-5-13(16)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,20,21)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.232 g/mol  logS: -3.63475  SlogP: 2.87191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559662  Sterimol/B1: 2.12385  Sterimol/B2: 3.77555  Sterimol/B3: 4.07126
  Sterimol/B4: 7.21087  Sterimol/L: 19.0465 
 
 Surface and Volume Properties
  Accessible surface: 590.09  Positive charged surface: 317.802  Negative charged surface: 272.288  Volume: 301.5
  Hydrophobic surface: 443.698  Hydrophilic surface: 146.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.