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PUBCHEM-ZINC05929874

 MMsINC code: MMs03448738
Type: Neutral
Formula: C9H14N2
SMILES:   Nc1ccccc1C(CN)C
InChI:   InChI=1/C9H14N2/c1-7(6-10)8-4-2-3-5-9(8)11/h2-5,7H,6,10-11H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -1.03392  SlogP: 1.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185095  Sterimol/B1: 2.3756  Sterimol/B2: 3.46907  Sterimol/B3: 4.80921
  Sterimol/B4: 4.98158  Sterimol/L: 10.9161 
 
 Surface and Volume Properties
  Accessible surface: 360.116  Positive charged surface: 254.053  Negative charged surface: 106.063  Volume: 164.75
  Hydrophobic surface: 228.215  Hydrophilic surface: 131.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03448739
PUBCHEM-ZINC05929874