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IBS-ZINC04306272

 MMsINC code: MMs01883733
Type: Neutral
Formula: C18H24N6O4
SMILES:   O(C)c1ccc(OC)cc1Nc1nc(nc(N)c1[N+](=O)[O-])N1CCCCCC1
InChI:   InChI=1/C18H24N6O4/c1-27-12-7-8-14(28-2)13(11-12)20-17-15(24(25)26)16(19)21-18(22-17)23-9-5-3-4-6-10-23/h7-8,11H,3-6,9-10H2,1-2H3,(H3,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.428 g/mol  logS: -4.62752  SlogP: 3.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779156  Sterimol/B1: 2.17132  Sterimol/B2: 2.2178  Sterimol/B3: 4.73159
  Sterimol/B4: 11.1301  Sterimol/L: 15.1229 
 
 Surface and Volume Properties
  Accessible surface: 625.268  Positive charged surface: 459.562  Negative charged surface: 165.706  Volume: 355.25
  Hydrophobic surface: 434.94  Hydrophilic surface: 190.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.