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ACROSORGANICS-ZINC00073675

 MMsINC code: MMs00003714
Type: Neutral
Formula: C9H11N2+
SMILES:   [nH+]1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.201 g/mol  logS: -2.2464  SlogP: 1.59884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195584  Sterimol/B1: 2.51957  Sterimol/B2: 2.53097  Sterimol/B3: 2.9522
  Sterimol/B4: 5.01726  Sterimol/L: 11.5512 
 
 Surface and Volume Properties
  Accessible surface: 354.498  Positive charged surface: 242.425  Negative charged surface: 112.074  Volume: 158.25
  Hydrophobic surface: 275.942  Hydrophilic surface: 78.556
 
 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


MMs00003715
ACROSORGANICS-ZINC00073675