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PUBCHEM-ZINC05941082

 MMsINC code: MMs03454215
Type: Neutral
Formula: C13H19N5O2
SMILES:   OCC1CC(n2c3ncnc(N)c3nc2)CCC1CO
InChI:   InChI=1/C13H19N5O2/c14-12-11-13(16-6-15-12)18(7-17-11)10-2-1-8(4-19)9(3-10)5-20/h6-10,19-20H,1-5H2,(H2,14,15,16)/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.328 g/mol  logS: -1.89982  SlogP: 0.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906889  Sterimol/B1: 2.38132  Sterimol/B2: 3.07264  Sterimol/B3: 4.52355
  Sterimol/B4: 5.7697  Sterimol/L: 15.4545 
 
 Surface and Volume Properties
  Accessible surface: 487.819  Positive charged surface: 390.901  Negative charged surface: 96.9172  Volume: 258.125
  Hydrophobic surface: 234.206  Hydrophilic surface: 253.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.