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ASINEX-ZINC02803245

 MMsINC code: MMs00278164
Type: Neutral
Formula: C9H11N
SMILES:   Nc1ccccc1C1CC1
InChI:   InChI=1/C9H11N/c10-9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -2.19463  SlogP: 2.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816848  Sterimol/B1: 2.53784  Sterimol/B2: 2.63874  Sterimol/B3: 3.15536
  Sterimol/B4: 6.02653  Sterimol/L: 9.97179 
 
 Surface and Volume Properties
  Accessible surface: 329.406  Positive charged surface: 199.741  Negative charged surface: 129.665  Volume: 149.375
  Hydrophobic surface: 236.618  Hydrophilic surface: 92.788
 
 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.