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ASINEX-ZINC00297005

 MMsINC code: MMs00112437
Type: Neutral
Formula: C10H11N2+
SMILES:   [nH+]1c2n(CCC2)c2c1cccc2
InChI:   InChI=1/C10H10N2/c1-2-5-9-8(4-1)11-10-6-3-7-12(9)10/h1-2,4-5H,3,6-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.212 g/mol  logS: -1.89166  SlogP: 1.66797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365036  Sterimol/B1: 2.64335  Sterimol/B2: 2.7279  Sterimol/B3: 3.78665
  Sterimol/B4: 4.22371  Sterimol/L: 11.2975 
 
 Surface and Volume Properties
  Accessible surface: 355.857  Positive charged surface: 257.566  Negative charged surface: 98.291  Volume: 165.625
  Hydrophobic surface: 294.18  Hydrophilic surface: 61.677
 
 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


MMs00112438
ASINEX-ZINC00297005