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PUBCHEM-ZINC06412408

 MMsINC code: MMs03715593
Type: Neutral
Formula: C11H17N5
SMILES:   n1cnc2n(ncc2c1N(C)C)C(CC)C
InChI:   InChI=1/C11H17N5/c1-5-8(2)16-11-9(6-14-16)10(15(3)4)12-7-13-11/h6-8H,5H2,1-4H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -2.32383  SlogP: 1.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084744  Sterimol/B1: 2.26835  Sterimol/B2: 3.82657  Sterimol/B3: 4.88509
  Sterimol/B4: 4.96456  Sterimol/L: 13.7789 
 
 Surface and Volume Properties
  Accessible surface: 449.586  Positive charged surface: 368.753  Negative charged surface: 76.354  Volume: 225
  Hydrophobic surface: 338.906  Hydrophilic surface: 110.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.