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ACROSORGANICS-ZINC00164395

 MMsINC code: MMs00006132
Type: Tautomer
Formula: C7H10N2
SMILES:   n1ccccc1CCN
InChI:   InChI=1/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.00605  SlogP: 0.58277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585413  Sterimol/B1: 2.57887  Sterimol/B2: 2.75804  Sterimol/B3: 3.38547
  Sterimol/B4: 4.8139  Sterimol/L: 10.8964 
 
 Surface and Volume Properties
  Accessible surface: 322.012  Positive charged surface: 238.938  Negative charged surface: 83.0747  Volume: 131.25
  Hydrophobic surface: 248.132  Hydrophilic surface: 73.88
 
 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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Parent related molecule:


MMs00006131
ACROSORGANICS-ZINC00164395