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IBS-ZINC04306122

 MMsINC code: MMs01883691
Type: Neutral
Formula: C14H18N6O4
SMILES:   O(CC)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])NCCO)cc1
InChI:   InChI=1/C14H18N6O4/c1-2-24-10-5-3-9(4-6-10)17-13-11(20(22)23)12(15)18-14(19-13)16-7-8-21/h3-6,21H,2,7-8H2,1H3,(H4,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.336 g/mol  logS: -3.61494  SlogP: 1.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306036  Sterimol/B1: 3.02478  Sterimol/B2: 3.06952  Sterimol/B3: 5.20462
  Sterimol/B4: 7.60032  Sterimol/L: 16.2567 
 
 Surface and Volume Properties
  Accessible surface: 600.999  Positive charged surface: 401.945  Negative charged surface: 199.054  Volume: 296
  Hydrophobic surface: 320.096  Hydrophilic surface: 280.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.