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NCID-ZINC01681576

MMsINC code: MMs02315459

Type: Neutral
Formula: C13H17N5
SMILES:   n1c(Nc2ccc(cc2)C)c(CC)c(nc1N)N
InChI:   InChI=1/C13H17N5/c1-3-10-11(14)17-13(15)18-12(10)16-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H5,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.314 g/mol  logS: -3.72369  SlogP: 2.25539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540509  Sterimol/B1: 2.00877  Sterimol/B2: 2.50697  Sterimol/B3: 4.03002
  Sterimol/B4: 7.78539  Sterimol/L: 14.018 
 
 Surface and Volume Properties
  Accessible surface: 477.055  Positive charged surface: 326.423  Negative charged surface: 150.632  Volume: 243.125
  Hydrophobic surface: 288.945  Hydrophilic surface: 188.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.