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PUBCHEM-ZINC03199635

 MMsINC code: MMs03007334
Type: Neutral
Formula: C7H9N3O4
SMILES:   O(C)c1nc(nc(OC)c1[N+](=O)[O-])C
InChI:   InChI=1/C7H9N3O4/c1-4-8-6(13-2)5(10(11)12)7(9-4)14-3/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -1.79354  SlogP: 0.71042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519375  Sterimol/B1: 1.969  Sterimol/B2: 2.86373  Sterimol/B3: 2.86556
  Sterimol/B4: 8.08824  Sterimol/L: 11.8545 
 
 Surface and Volume Properties
  Accessible surface: 399  Positive charged surface: 276.008  Negative charged surface: 122.991  Volume: 169.625
  Hydrophobic surface: 270.221  Hydrophilic surface: 128.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.