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NCID-ZINC01682466

MMsINC code: MMs02316203

Type: Neutral
Formula: C12H16N6
SMILES:   n1c(Nc2cc(C)c(cc2)C)c(N)c(nc1N)N
InChI:   InChI=1/C12H16N6/c1-6-3-4-8(5-7(6)2)16-11-9(13)10(14)17-12(15)18-11/h3-5H,13H2,1-2H3,(H5,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.302 g/mol  logS: -3.2428  SlogP: 1.58364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334677  Sterimol/B1: 2.54726  Sterimol/B2: 3.34236  Sterimol/B3: 3.91171
  Sterimol/B4: 5.28935  Sterimol/L: 14.1059 
 
 Surface and Volume Properties
  Accessible surface: 468.703  Positive charged surface: 327.408  Negative charged surface: 141.295  Volume: 236.25
  Hydrophobic surface: 243.394  Hydrophilic surface: 225.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.