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OAKWOOD-ZINC02582067

 MMsINC code: MMs02547096
Type: Neutral
Formula: C8H12N2
SMILES:   n1ccc(cc1N)CCC
InChI:   InChI=1/C8H12N2/c1-2-3-7-4-5-10-8(9)6-7/h4-6H,2-3H2,1H3,(H2,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.66324  SlogP: 1.61627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675913  Sterimol/B1: 2.46178  Sterimol/B2: 3.04527  Sterimol/B3: 3.23745
  Sterimol/B4: 4.76979  Sterimol/L: 11.1468 
 
 Surface and Volume Properties
  Accessible surface: 344.906  Positive charged surface: 257.521  Negative charged surface: 87.3851  Volume: 150.375
  Hydrophobic surface: 231.799  Hydrophilic surface: 113.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02547097
OAKWOOD-ZINC02582067