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MDPI-ZINC03852568

 MMsINC code: MMs02183960
Type: Neutral
Formula: C7H8N2O3
SMILES:   O(C)c1cc(N)ccc1[N+](=O)[O-]
InChI:   InChI=1/C7H8N2O3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -1.94637  SlogP: 1.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194476  Sterimol/B1: 2.10856  Sterimol/B2: 2.37338  Sterimol/B3: 2.377
  Sterimol/B4: 7.11934  Sterimol/L: 9.73047 
 
 Surface and Volume Properties
  Accessible surface: 343.529  Positive charged surface: 209.497  Negative charged surface: 134.032  Volume: 146.75
  Hydrophobic surface: 201.274  Hydrophilic surface: 142.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.