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ACROSORGANICS-ZINC01494930

 MMsINC code: MMs00008791
Type: Neutral
Formula: C9H9N
SMILES:   [nH]1c2c(cccc2C)cc1
InChI:   InChI=1/C9H9N/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6,10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.178 g/mol  logS: -1.83525  SlogP: 2.47632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219137  Sterimol/B1: 2.10592  Sterimol/B2: 2.30886  Sterimol/B3: 2.51223
  Sterimol/B4: 6.06718  Sterimol/L: 9.28334 
 
 Surface and Volume Properties
  Accessible surface: 320.623  Positive charged surface: 175.738  Negative charged surface: 139.073  Volume: 141.625
  Hydrophobic surface: 274.457  Hydrophilic surface: 46.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.