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MDPI-ZINC03852740

MMsINC code: MMs02184083

Type: Neutral
Formula: C9H11N
SMILES:   n1c2CCCCc2ccc1
InChI:   InChI=1/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,7H,1-2,4,6H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.21555  SlogP: 1.96034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864858  Sterimol/B1: 2.91971  Sterimol/B2: 2.95779  Sterimol/B3: 3.46079
  Sterimol/B4: 4.23829  Sterimol/L: 9.84635 
 
 Surface and Volume Properties
  Accessible surface: 323.811  Positive charged surface: 240.082  Negative charged surface: 83.7292  Volume: 144.625
  Hydrophobic surface: 312.301  Hydrophilic surface: 11.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.