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IFLAB-ZINC04338749

 MMsINC code: MMs02043527
Type: Neutral
Formula: C13H19N5
SMILES:   n1cnc2n(ncc2c1N1CC(CC(C1)C)C)C
InChI:   InChI=1/C13H19N5/c1-9-4-10(2)7-18(6-9)13-11-5-16-17(3)12(11)14-8-15-13/h5,8-10H,4,6-7H2,1-3H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.33 g/mol  logS: -2.62533  SlogP: 2.2048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564131  Sterimol/B1: 2.21568  Sterimol/B2: 2.55384  Sterimol/B3: 3.7633
  Sterimol/B4: 7.73717  Sterimol/L: 13.9245 
 
 Surface and Volume Properties
  Accessible surface: 477.906  Positive charged surface: 391.52  Negative charged surface: 82.3116  Volume: 249
  Hydrophobic surface: 352.472  Hydrophilic surface: 125.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.