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NCID-ZINC01557437

 MMsINC code: MMs02220623
Type: Neutral
Formula: C9H9NO
SMILES:   OCC1N=C1c1ccccc1
InChI:   InChI=1/C9H9NO/c11-6-8-9(10-8)7-4-2-1-3-5-7/h1-5,8,11H,6H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.73086  SlogP: 0.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479862  Sterimol/B1: 2.59124  Sterimol/B2: 3.33599  Sterimol/B3: 3.45019
  Sterimol/B4: 4.34129  Sterimol/L: 11.9525 
 
 Surface and Volume Properties
  Accessible surface: 356.328  Positive charged surface: 215.967  Negative charged surface: 140.361  Volume: 152.625
  Hydrophobic surface: 255.161  Hydrophilic surface: 101.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.