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ALFAAESAR-ZINC02548067

 MMsINC code: MMs00023541
Type: Neutral
Formula: C10H9NO
SMILES:   O=C=NC1CCc2c1cccc2
InChI:   InChI=1/C10H9NO/c12-7-11-10-6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-6H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -1.64487  SlogP: 2.10517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958938  Sterimol/B1: 2.74607  Sterimol/B2: 3.20694  Sterimol/B3: 4.05826
  Sterimol/B4: 4.4796  Sterimol/L: 10.8737 
 
 Surface and Volume Properties
  Accessible surface: 357.832  Positive charged surface: 208.697  Negative charged surface: 149.135  Volume: 161.25
  Hydrophobic surface: 267.578  Hydrophilic surface: 90.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.