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PUBCHEM-ZINC02149929

 MMsINC code: MMs02876965
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=[N+]([O-])c1cc(cc(N)c1)C
InChI:   InChI=1/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -2.36991  SlogP: 1.48542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218008  Sterimol/B1: 2.10349  Sterimol/B2: 2.51217  Sterimol/B3: 4.87615
  Sterimol/B4: 4.98737  Sterimol/L: 9.57325 
 
 Surface and Volume Properties
  Accessible surface: 327.082  Positive charged surface: 165.954  Negative charged surface: 161.128  Volume: 136.875
  Hydrophobic surface: 184.305  Hydrophilic surface: 142.777
 
 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.