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PUBCHEM-ZINC05818819

 MMsINC code: MMs03398000
Type: Neutral
Formula: C12H17N3O2
SMILES:   OC(=O)C1NC2(CCCCC2)c2nc[nH]c2C1
InChI:   InChI=1/C12H17N3O2/c16-11(17)9-6-8-10(14-7-13-8)12(15-9)4-2-1-3-5-12/h7,9,15H,1-6H2,(H,13,14)(H,16,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.68629  SlogP: 1.47947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197746  Sterimol/B1: 2.51208  Sterimol/B2: 3.48606  Sterimol/B3: 3.68478
  Sterimol/B4: 8.79676  Sterimol/L: 10.7149 
 
 Surface and Volume Properties
  Accessible surface: 427.68  Positive charged surface: 323.842  Negative charged surface: 103.838  Volume: 220.375
  Hydrophobic surface: 291.082  Hydrophilic surface: 136.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.