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PUBCHEM-ZINC05389841

 MMsINC code: MMs03255578
Type: Neutral
Formula: C10H11NO
SMILES:   OC1(CCC=C1)c1cccnc1
InChI:   InChI=1/C10H11NO/c12-10(5-1-2-6-10)9-4-3-7-11-8-9/h1,3-5,7-8,12H,2,6H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -0.63611  SlogP: 1.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162831  Sterimol/B1: 3.23861  Sterimol/B2: 3.27973  Sterimol/B3: 3.81581
  Sterimol/B4: 4.06452  Sterimol/L: 10.7535 
 
 Surface and Volume Properties
  Accessible surface: 351.022  Positive charged surface: 242.338  Negative charged surface: 108.684  Volume: 166.875
  Hydrophobic surface: 276.093  Hydrophilic surface: 74.929
 
 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.