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ENAMINE-ZINC03270852

 MMsINC code: MMs01342467
Type: Neutral
Formula: C12H15N5O
SMILES:   O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)C
InChI:   InChI=1/C12H15N5O/c1-7-5-8(2)14-12(13-7)17-11(15-10(4)18)6-9(3)16-17/h5-6H,1-4H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.286 g/mol  logS: -2.50427  SlogP: 1.54596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218578  Sterimol/B1: 2.51212  Sterimol/B2: 2.51328  Sterimol/B3: 2.70341
  Sterimol/B4: 8.49409  Sterimol/L: 12.0891 
 
 Surface and Volume Properties
  Accessible surface: 490.47  Positive charged surface: 302.471  Negative charged surface: 187.999  Volume: 239.75
  Hydrophobic surface: 413.417  Hydrophilic surface: 77.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.