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PUBCHEM-ZINC05139129

 MMsINC code: MMs03211125
Type: Neutral
Formula: C10H16N2
SMILES:   Nc1cc(N)ccc1CCCC
InChI:   InChI=1/C10H16N2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7H,2-4,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -2.53277  SlogP: 2.19357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798822  Sterimol/B1: 2.0862  Sterimol/B2: 3.66626  Sterimol/B3: 4.0798
  Sterimol/B4: 4.51196  Sterimol/L: 13.1817 
 
 Surface and Volume Properties
  Accessible surface: 392.121  Positive charged surface: 285.218  Negative charged surface: 106.904  Volume: 184.75
  Hydrophobic surface: 260.803  Hydrophilic surface: 131.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.