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PUBCHEM-ZINC05549546

 MMsINC code: MMs03304177
Type: Neutral
Formula: C12H18N6O3
SMILES:   O1C(CO)C(N(C)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H18N6O3/c1-17(2)8-6(3-19)21-12(9(8)20)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -1.06311  SlogP: -1.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105905  Sterimol/B1: 2.05837  Sterimol/B2: 3.17317  Sterimol/B3: 4.56035
  Sterimol/B4: 7.76075  Sterimol/L: 14.6234 
 
 Surface and Volume Properties
  Accessible surface: 505.616  Positive charged surface: 419.034  Negative charged surface: 86.5821  Volume: 265.125
  Hydrophobic surface: 259.636  Hydrophilic surface: 245.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03304178
PUBCHEM-ZINC05549546