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IBS-ZINC05163752

 MMsINC code: MMs01926340
Type: Neutral
Formula: C18H24N6O4
SMILES:   O(C)c1ccc(OC)cc1Nc1nc(N2CCCCCC2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C18H24N6O4/c1-27-12-7-8-14(28-2)13(11-12)20-18-21-16(19)15(24(25)26)17(22-18)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)=151.149 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: 0.040772  Sterimol/B1: 2.78179  Sterimol/B2: 2.86884  Sterimol/B3: 4.11945
  Sterimol/B4: 8.8139  Sterimol/L: 16.7537 
 
 Surface and Volume Properties
  Accessible surface: 630.351  Positive charged surface: 478.391  Negative charged surface: 151.961  Volume: 351.625
  Hydrophobic surface: 445.71  Hydrophilic surface: 184.641
 
 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.