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PUBCHEM-ZINC02048802

 MMsINC code: MMs02865931
Type: Neutral
Formula: C11H17N3O
SMILES:   O=C(Nc1nc(cc(n1)C)C)CCCC
InChI:   InChI=1/C11H17N3O/c1-4-5-6-10(15)14-11-12-8(2)7-9(3)13-11/h7H,4-6H2,1-3H3,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.44004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.277 g/mol  logS: -2.95792  SlogP: 2.22214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199292  Sterimol/B1: 2.37518  Sterimol/B2: 2.51289  Sterimol/B3: 4.19145
  Sterimol/B4: 4.77032  Sterimol/L: 15.5236 
 
 Surface and Volume Properties
  Accessible surface: 465.387  Positive charged surface: 337.909  Negative charged surface: 127.478  Volume: 218.25
  Hydrophobic surface: 368.038  Hydrophilic surface: 97.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.