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ACROSORGANICS-ZINC00331012

 MMsINC code: MMs00006683
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=[N+]([O-])c1ccc(nc1C)C
InChI:   InChI=1/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.54375  SlogP: 1.60664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419798  Sterimol/B1: 2.45473  Sterimol/B2: 2.51369  Sterimol/B3: 3.54327
  Sterimol/B4: 4.74967  Sterimol/L: 10.1874 
 
 Surface and Volume Properties
  Accessible surface: 326.101  Positive charged surface: 169.594  Negative charged surface: 156.507  Volume: 141.625
  Hydrophobic surface: 245.789  Hydrophilic surface: 80.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.