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ACROSORGANICS-ZINC01736738

 MMsINC code: MMs00011777
Type: Neutral
Formula: C8H12N2
SMILES:   N(CCN)c1ccccc1
InChI:   InChI=1/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.8727  SlogP: 1.0572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216137  Sterimol/B1: 2.30597  Sterimol/B2: 2.47638  Sterimol/B3: 3.4831
  Sterimol/B4: 4.28363  Sterimol/L: 12.2175 
 
 Surface and Volume Properties
  Accessible surface: 348.67  Positive charged surface: 239.529  Negative charged surface: 109.141  Volume: 150.75
  Hydrophobic surface: 263.435  Hydrophilic surface: 85.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00011778
ACROSORGANICS-ZINC01736738