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PUBCHEM-ZINC04115585

 MMsINC code: MMs03092597
Type: Neutral
Formula: C8H10N2O3
SMILES:   O(CC)c1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H10N2O3/c1-2-13-6-3-4-8(10(11)12)7(9)5-6/h3-5H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -2.27358  SlogP: 1.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206447  Sterimol/B1: 2.39363  Sterimol/B2: 2.46966  Sterimol/B3: 3.64256
  Sterimol/B4: 4.36863  Sterimol/L: 12.6271 
 
 Surface and Volume Properties
  Accessible surface: 370.961  Positive charged surface: 212.485  Negative charged surface: 158.475  Volume: 165.375
  Hydrophobic surface: 213.203  Hydrophilic surface: 157.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.