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AURORAFEINCHEMIE-ZINC01644761

 MMsINC code: MMs00448709
Type: Neutral
Formula: C8H9NO2
SMILES:   O1CCOC1c1cccnc1
InChI:   InChI=1/C8H9NO2/c1-2-7(6-9-3-1)8-10-4-5-11-8/h1-3,6,8H,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.41515  SlogP: 1.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561075  Sterimol/B1: 2.79774  Sterimol/B2: 2.80093  Sterimol/B3: 3.03487
  Sterimol/B4: 4.36629  Sterimol/L: 10.8837 
 
 Surface and Volume Properties
  Accessible surface: 336.686  Positive charged surface: 263.027  Negative charged surface: 73.6594  Volume: 145.375
  Hydrophobic surface: 299.772  Hydrophilic surface: 36.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.