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ACROSORGANICS-ZINC01519708

 MMsINC code: MMs00008819
Type: Neutral
Formula: C10H9N
SMILES:   n1(cccc1)-c1ccccc1
InChI:   InChI=1/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.189 g/mol  logS: -1.54597  SlogP: 2.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31562e-06  Sterimol/B1: 2.10006  Sterimol/B2: 2.10009  Sterimol/B3: 3.62262
  Sterimol/B4: 3.62308  Sterimol/L: 11.1723 
 
 Surface and Volume Properties
  Accessible surface: 339.936  Positive charged surface: 157.458  Negative charged surface: 182.478  Volume: 157.125
  Hydrophobic surface: 301.094  Hydrophilic surface: 38.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00008820
ACROSORGANICS-ZINC01519708