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ALFAAESAR-ZINC02560435

 MMsINC code: MMs00023722
Type: Neutral
Formula: C9H9NO
SMILES:   O=C=Nc1ccc(cc1C)C
InChI:   InChI=1/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.94958  SlogP: 2.27074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333991  Sterimol/B1: 2.51214  Sterimol/B2: 2.51291  Sterimol/B3: 4.10196
  Sterimol/B4: 4.64872  Sterimol/L: 10.4683 
 
 Surface and Volume Properties
  Accessible surface: 346.157  Positive charged surface: 201.49  Negative charged surface: 144.667  Volume: 154.5
  Hydrophobic surface: 260.535  Hydrophilic surface: 85.622
 
 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.