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ACROSORGANICS-ZINC00057045

 MMsINC code: MMs00003371
Type: Tautomer
Formula: C8H14N2+2
SMILES:   [NH3+]Cc1cc(ccc1)C[NH3+]
InChI:   InChI=1/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.214 g/mol  logS: -0.66594  SlogP: -0.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101396  Sterimol/B1: 2.54662  Sterimol/B2: 2.55823  Sterimol/B3: 2.74477
  Sterimol/B4: 5.25789  Sterimol/L: 10.7936 
 
 Surface and Volume Properties
  Accessible surface: 353.392  Positive charged surface: 292.842  Negative charged surface: 60.5502  Volume: 155.625
  Hydrophobic surface: 194.624  Hydrophilic surface: 158.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00003370
ACROSORGANICS-ZINC00057045