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ACROSORGANICS-ZINC01648344

 MMsINC code: MMs00010242
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=[N+]([O-])c1cc(N)c(cc1)C
InChI:   InChI=1/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -2.05646  SlogP: 1.48542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175636  Sterimol/B1: 2.10136  Sterimol/B2: 2.5121  Sterimol/B3: 3.32953
  Sterimol/B4: 4.83195  Sterimol/L: 10.2438 
 
 Surface and Volume Properties
  Accessible surface: 323.847  Positive charged surface: 157.341  Negative charged surface: 166.506  Volume: 138.5
  Hydrophobic surface: 190.46  Hydrophilic surface: 133.387
 
 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.