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NCID-ZINC00403949

 MMsINC code: MMs02216659
Type: Neutral
Formula: C7H9NO
SMILES:   OCc1cccnc1C
InChI:   InChI=1/C7H9NO/c1-6-7(5-9)3-2-4-8-6/h2-4,9H,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.21115  SlogP: 1.14872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516517  Sterimol/B1: 2.34646  Sterimol/B2: 2.37511  Sterimol/B3: 2.51202
  Sterimol/B4: 5.98545  Sterimol/L: 9.09355 
 
 Surface and Volume Properties
  Accessible surface: 304.24  Positive charged surface: 215.778  Negative charged surface: 88.4619  Volume: 129.75
  Hydrophobic surface: 237.504  Hydrophilic surface: 66.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.