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PUBCHEM-ZINC05843340

 MMsINC code: MMs03412043
Type: Neutral
Formula: C13H16N4O6
SMILES:   O1C(CN2CCOCC2)C(NC1=O)\N=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N4O6/c18-13-15-12(10(23-13)8-16-3-5-21-6-4-16)14-7-9-1-2-11(22-9)17(19)20/h1-2,7,10,12H,3-6,8H2,(H,15,18)/b14-7+/t10-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.293 g/mol  logS: -2.80715  SlogP: 0.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15018  Sterimol/B1: 2.43523  Sterimol/B2: 4.81632  Sterimol/B3: 5.72687
  Sterimol/B4: 5.73957  Sterimol/L: 14.1587 
 
 Surface and Volume Properties
  Accessible surface: 556.418  Positive charged surface: 355.898  Negative charged surface: 200.519  Volume: 275
  Hydrophobic surface: 311.026  Hydrophilic surface: 245.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03412044
PUBCHEM-ZINC05843340