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PUBCHEM-ZINC06870007

 MMsINC code: MMs03883848
Type: Neutral
Formula: C8H12N2
SMILES:   n1ccccc1CNCC
InChI:   InChI=1/C8H12N2/c1-2-9-7-8-5-3-4-6-10-8/h3-6,9H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.34737  SlogP: 1.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888458  Sterimol/B1: 2.33077  Sterimol/B2: 3.62361  Sterimol/B3: 3.82375
  Sterimol/B4: 4.11698  Sterimol/L: 12.2461 
 
 Surface and Volume Properties
  Accessible surface: 354.179  Positive charged surface: 264.39  Negative charged surface: 89.7888  Volume: 151.125
  Hydrophobic surface: 297.004  Hydrophilic surface: 57.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03883849
PUBCHEM-ZINC06870007