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IBS-ZINC00500213

 MMsINC code: MMs01740819
Type: Neutral
Formula: C8H11N2O+
SMILES:   OC1CNc2[n+](C1)cccc2
InChI:   InChI=1/C8H10N2O/c11-7-5-9-8-3-1-2-4-10(8)6-7/h1-4,7,11H,5-6H2/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.189 g/mol  logS: -0.05038  SlogP: 0.0269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573285  Sterimol/B1: 2.86287  Sterimol/B2: 2.96804  Sterimol/B3: 3.34305
  Sterimol/B4: 4.47126  Sterimol/L: 10.7218 
 
 Surface and Volume Properties
  Accessible surface: 335.956  Positive charged surface: 255.635  Negative charged surface: 80.3216  Volume: 150.75
  Hydrophobic surface: 221.973  Hydrophilic surface: 113.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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: no related molecules available.