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APOLLO-ZINC02577662

 MMsINC code: MMs00055205
Type: Neutral
Formula: C9H11N
SMILES:   n1(cccc1)C(C#C)(C)C
InChI:   InChI=1/C9H11N/c1-4-9(2,3)10-7-5-6-8-10/h1,5-8H,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.29518  SlogP: 2.16791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319473  Sterimol/B1: 2.21732  Sterimol/B2: 3.3138  Sterimol/B3: 4.01204
  Sterimol/B4: 5.37636  Sterimol/L: 9.15015 
 
 Surface and Volume Properties
  Accessible surface: 341.798  Positive charged surface: 177.897  Negative charged surface: 163.901  Volume: 155.25
  Hydrophobic surface: 279.601  Hydrophilic surface: 62.197
 
 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: no related molecules available.