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AURORAFEINCHEMIE-ZINC03944780

 MMsINC code: MMs00457965
Type: Neutral
Formula: C6H9N3O4
SMILES:   OCC([N+](=O)[O-])(n1ccnc1)CO
InChI:   InChI=1/C6H9N3O4/c10-3-6(4-11,9(12)13)8-2-1-7-5-8/h1-2,5,10-11H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.155 g/mol  logS: -0.2947  SlogP: -0.8913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.404067  Sterimol/B1: 3.35406  Sterimol/B2: 3.53077  Sterimol/B3: 4.04042
  Sterimol/B4: 4.47123  Sterimol/L: 10.2135 
 
 Surface and Volume Properties
  Accessible surface: 345.021  Positive charged surface: 226.459  Negative charged surface: 118.563  Volume: 154.5
  Hydrophobic surface: 160.64  Hydrophilic surface: 184.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00457966
AURORAFEINCHEMIE-ZINC03944780