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IBS-ZINC05177123

 MMsINC code: MMs01927502
Type: Neutral
Formula: C13H21N4O6P
SMILES:   P(OC(C)C)(OC(C)C)(=O)\C(=N\O)\NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H21N4O6P/c1-9(2)22-24(21,23-10(3)4)13(16-18)15-14-11-5-7-12(8-6-11)17(19)20/h5-10,14,18H,1-4H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.307 g/mol  logS: -3.27535  SlogP: 2.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056289  Sterimol/B1: 2.30393  Sterimol/B2: 3.468  Sterimol/B3: 3.89295
  Sterimol/B4: 8.57652  Sterimol/L: 17.7558 
 
 Surface and Volume Properties
  Accessible surface: 606.881  Positive charged surface: 338.757  Negative charged surface: 268.123  Volume: 317.25
  Hydrophobic surface: 337.219  Hydrophilic surface: 269.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.