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PUBCHEM-ZINC04191897

 MMsINC code: MMs03097968
Type: Neutral
Formula: C12H16N6O3
SMILES:   O(CC)c1ccc(cc1OC)-c1nn(nn1)C/C(=N\O)/N
InChI:   InChI=1/C12H16N6O3/c1-3-21-9-5-4-8(6-10(9)20-2)12-14-17-18(15-12)7-11(13)16-19/h4-6,19H,3,7H2,1-2H3,(H2,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.299 g/mol  logS: -2.43688  SlogP: 0.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564723  Sterimol/B1: 2.52529  Sterimol/B2: 3.46487  Sterimol/B3: 4.36145
  Sterimol/B4: 7.5548  Sterimol/L: 16.6009 
 
 Surface and Volume Properties
  Accessible surface: 552.482  Positive charged surface: 387.094  Negative charged surface: 165.388  Volume: 262.625
  Hydrophobic surface: 319.879  Hydrophilic surface: 232.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.