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ALFAAESAR-ZINC01663885

 MMsINC code: MMs00021641
Type: Neutral
Formula: C8H9NO
SMILES:   O=C(CC)c1ccncc1
InChI:   InChI=1/C8H9NO/c1-2-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -0.64078  SlogP: 1.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281091  Sterimol/B1: 2.3757  Sterimol/B2: 2.37644  Sterimol/B3: 3.62132
  Sterimol/B4: 4.04025  Sterimol/L: 10.6813 
 
 Surface and Volume Properties
  Accessible surface: 324.435  Positive charged surface: 230.279  Negative charged surface: 94.1563  Volume: 141.375
  Hydrophobic surface: 254.129  Hydrophilic surface: 70.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.