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PUBCHEM-ZINC06170761

MMsINC code: MMs03579059

Type: Neutral
Formula: C13H17N5
SMILES:   n1c(nc2c(cccc2)c1N=C(N)N)C(C)(C)C
InChI:   InChI=1/C13H17N5/c1-13(2,3)11-16-9-7-5-4-6-8(9)10(17-11)18-12(14)15/h4-7H,1-3H3,(H4,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.314 g/mol  logS: -3.39334  SlogP: 1.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129105  Sterimol/B1: 2.19001  Sterimol/B2: 4.91152  Sterimol/B3: 5.34822
  Sterimol/B4: 5.90667  Sterimol/L: 11.6198 
 
 Surface and Volume Properties
  Accessible surface: 480.392  Positive charged surface: 321.263  Negative charged surface: 156.11  Volume: 245
  Hydrophobic surface: 279.943  Hydrophilic surface: 200.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03579060
PUBCHEM-ZINC06170761