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ACROSORGANICS-ZINC01619278

 MMsINC code: MMs00009917
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)CN
InChI:   InChI=1/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.84003  SlogP: 1.3199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642121  Sterimol/B1: 2.50428  Sterimol/B2: 2.54609  Sterimol/B3: 2.86908
  Sterimol/B4: 6.22107  Sterimol/L: 10.6961 
 
 Surface and Volume Properties
  Accessible surface: 332.432  Positive charged surface: 174.216  Negative charged surface: 158.217  Volume: 138.125
  Hydrophobic surface: 175.252  Hydrophilic surface: 157.18
 
 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


MMs00009918
ACROSORGANICS-ZINC01619278