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ACROSORGANICS-ZINC00389820

 MMsINC code: MMs00007226
Type: Neutral
Formula: C6H9N2+
SMILES:   [nH+]1ccn(c1)CC=C
InChI:   InChI=1/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.152 g/mol  logS: -0.35495  SlogP: 0.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123136  Sterimol/B1: 2.3695  Sterimol/B2: 3.03495  Sterimol/B3: 3.53606
  Sterimol/B4: 3.98289  Sterimol/L: 9.69437 
 
 Surface and Volume Properties
  Accessible surface: 304.188  Positive charged surface: 254.682  Negative charged surface: 49.5063  Volume: 123
  Hydrophobic surface: 146.756  Hydrophilic surface: 157.432
 
 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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Ions/Tautomers related molecules


MMs00007227
ACROSORGANICS-ZINC00389820