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ACROSORGANICS-ZINC00164395

 MMsINC code: MMs00006131
Type: Neutral
Formula: C7H11N2+
SMILES:   [NH3+]CCc1ncccc1
InChI:   InChI=1/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: 0.01834  SlogP: -0.13403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357932  Sterimol/B1: 2.37744  Sterimol/B2: 2.3801  Sterimol/B3: 2.93929
  Sterimol/B4: 4.81417  Sterimol/L: 10.9073 
 
 Surface and Volume Properties
  Accessible surface: 328.861  Positive charged surface: 265.313  Negative charged surface: 63.5475  Volume: 136.625
  Hydrophobic surface: 242.744  Hydrophilic surface: 86.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00006132
ACROSORGANICS-ZINC00164395