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PUBCHEM-ZINC05599764

 MMsINC code: MMs03319820
Type: Neutral
Formula: C9H14N6
SMILES:   [nH]1nc(N(C)C)c-2ncnc-2c1N(C)C
InChI:   InChI=1/C9H14N6/c1-14(2)8-6-7(11-5-10-6)9(13-12-8)15(3)4/h5,12H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.0166  SlogP: 0.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358579  Sterimol/B1: 2.36384  Sterimol/B2: 2.55804  Sterimol/B3: 3.4036
  Sterimol/B4: 7.04651  Sterimol/L: 12.1839 
 
 Surface and Volume Properties
  Accessible surface: 412.218  Positive charged surface: 350.709  Negative charged surface: 61.5085  Volume: 201.875
  Hydrophobic surface: 328.703  Hydrophilic surface: 83.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.