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ACROSORGANICS-ZINC00157527

 MMsINC code: MMs00005695
Type: Neutral
Formula: C6H7NO
SMILES:   Oc1cc(N)ccc1
InChI:   InChI=1/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.128 g/mol  logS: -0.74381  SlogP: 0.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010768  Sterimol/B1: 2.13638  Sterimol/B2: 2.246  Sterimol/B3: 2.54606
  Sterimol/B4: 5.27202  Sterimol/L: 8.53108 
 
 Surface and Volume Properties
  Accessible surface: 282.577  Positive charged surface: 176.414  Negative charged surface: 106.162  Volume: 110
  Hydrophobic surface: 168.128  Hydrophilic surface: 114.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.