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ENAMINE-ZINC05447360

 MMsINC code: MMs01615451
Type: Neutral
Formula: C8H13N5O4
SMILES:   OCC(Nc1ncnc(N)c1[N+](=O)[O-])CCO
InChI:   InChI=1/C8H13N5O4/c9-7-6(13(16)17)8(11-4-10-7)12-5(3-15)1-2-14/h4-5,14-15H,1-3H2,(H3,9,10,11,12)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.223 g/mol  logS: -1.01452  SlogP: -0.8778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196476  Sterimol/B1: 2.26001  Sterimol/B2: 2.60616  Sterimol/B3: 5.87547
  Sterimol/B4: 5.98039  Sterimol/L: 12.1896 
 
 Surface and Volume Properties
  Accessible surface: 438.159  Positive charged surface: 302.759  Negative charged surface: 135.4  Volume: 206.625
  Hydrophobic surface: 142.016  Hydrophilic surface: 296.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.