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ASINEX-ZINC03011808

 MMsINC code: MMs00283357
Type: Neutral
Formula: C6H7N3O4
SMILES:   O(C(=O)Cn1cc([N+](=O)[O-])nc1)C
InChI:   InChI=1/C6H7N3O4/c1-13-6(10)3-8-2-5(7-4-8)9(11)12/h2,4H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.139 g/mol  logS: -1.39277  SlogP: 0.2307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916963  Sterimol/B1: 2.46271  Sterimol/B2: 3.13042  Sterimol/B3: 3.86004
  Sterimol/B4: 4.52227  Sterimol/L: 12.9911 
 
 Surface and Volume Properties
  Accessible surface: 366.988  Positive charged surface: 224.217  Negative charged surface: 142.771  Volume: 150.25
  Hydrophobic surface: 195.53  Hydrophilic surface: 171.458
 
 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.