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PUBCHEM-ZINC06372498

 MMsINC code: MMs03690399
Type: Neutral
Formula: C12H18N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C(NN=C(N)N)=C
InChI:   InChI=1/C12H18N4O3/c1-7(15-16-12(13)14)8-5-9(17-2)11(19-4)10(6-8)18-3/h5-6,15H,1H2,2-4H3,(H4,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -2.08919  SlogP: 0.4611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223404  Sterimol/B1: 1.99653  Sterimol/B2: 2.47139  Sterimol/B3: 3.03671
  Sterimol/B4: 9.06136  Sterimol/L: 15.0428 
 
 Surface and Volume Properties
  Accessible surface: 521.118  Positive charged surface: 412.335  Negative charged surface: 108.783  Volume: 256
  Hydrophobic surface: 321.009  Hydrophilic surface: 200.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.