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PUBCHEM-ZINC05853019

 MMsINC code: MMs03417941
Type: Tautomer
Formula: C12H18N6O2
SMILES:   O(CCOC)Cn1c2ncnc(N)c2c(C(=N)C)c1N
InChI:   InChI=1/C12H18N6O2/c1-7(13)8-9-10(14)16-5-17-12(9)18(11(8)15)6-20-4-3-19-2/h5,13H,3-4,6,15H2,1-2H3,(H2,14,16,17)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.316 g/mol  logS: -2.2768  SlogP: 0.87037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149994  Sterimol/B1: 2.20979  Sterimol/B2: 5.0192  Sterimol/B3: 5.26574
  Sterimol/B4: 5.76079  Sterimol/L: 14.2096 
 
 Surface and Volume Properties
  Accessible surface: 536.459  Positive charged surface: 422.414  Negative charged surface: 109.73  Volume: 263.75
  Hydrophobic surface: 310.245  Hydrophilic surface: 226.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03417940
PUBCHEM-ZINC05853019