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ACROSORGANICS-ZINC00157566

 MMsINC code: MMs00005716
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=[N+]([O-])c1cc(N)ccc1C
InChI:   InChI=1/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.695 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: 0.0269153  Sterimol/B1: 2.373  Sterimol/B2: 2.50471  Sterimol/B3: 3.2585
  Sterimol/B4: 5.54769  Sterimol/L: 9.50635 
 
 Surface and Volume Properties
  Accessible surface: 322.976  Positive charged surface: 167.484  Negative charged surface: 155.492  Volume: 138.125
  Hydrophobic surface: 186.894  Hydrophilic surface: 136.082
 
 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.