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ACROSORGANICS-ZINC01736738

 MMsINC code: MMs00011778
Type: Tautomer
Formula: C8H13N2+
SMILES:   [NH3+]CCNc1ccccc1
InChI:   InChI=1/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.84831  SlogP: 0.3404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023605  Sterimol/B1: 2.37629  Sterimol/B2: 2.37849  Sterimol/B3: 3.51571
  Sterimol/B4: 4.24051  Sterimol/L: 12.3949 
 
 Surface and Volume Properties
  Accessible surface: 361.506  Positive charged surface: 269.321  Negative charged surface: 92.1847  Volume: 152.75
  Hydrophobic surface: 259.807  Hydrophilic surface: 101.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs00011777
ACROSORGANICS-ZINC01736738