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CHEMBRIDGE-ZINC03912511

 MMsINC code: MMs00757603
Type: Neutral
Formula: C8H13N5O3
SMILES:   OCC(Nc1ncnc(N)c1[N+](=O)[O-])CC
InChI:   InChI=1/C8H13N5O3/c1-2-5(3-14)12-8-6(13(15)16)7(9)10-4-11-8/h4-5,14H,2-3H2,1H3,(H3,9,10,11,12)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.224 g/mol  logS: -1.54427  SlogP: 0.1498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201636  Sterimol/B1: 2.47172  Sterimol/B2: 2.82911  Sterimol/B3: 5.31463
  Sterimol/B4: 5.84127  Sterimol/L: 11.7694 
 
 Surface and Volume Properties
  Accessible surface: 426.238  Positive charged surface: 288.226  Negative charged surface: 138.013  Volume: 200.375
  Hydrophobic surface: 158.195  Hydrophilic surface: 268.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.