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PUBCHEM-ZINC01407765

 MMsINC code: MMs02801358
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C(Nc1nc(c2CC(Cc2n1)C(C)=C)C)C
InChI:   InChI=1/C13H17N3O/c1-7(2)10-5-11-8(3)14-13(15-9(4)17)16-12(11)6-10/h10H,1,5-6H2,2-4H3,(H,14,15,16,17)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.99415  SlogP: 2.03426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625552  Sterimol/B1: 1.969  Sterimol/B2: 3.37657  Sterimol/B3: 3.40364
  Sterimol/B4: 6.616  Sterimol/L: 15.4446 
 
 Surface and Volume Properties
  Accessible surface: 474.692  Positive charged surface: 320.85  Negative charged surface: 153.841  Volume: 235.75
  Hydrophobic surface: 354.026  Hydrophilic surface: 120.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.