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ASINEX-ZINC00133615

 MMsINC code: MMs00080681
Type: Neutral
Formula: C14H13N2+
SMILES:   [nH+]1c2c([nH]c1-c1ccc(cc1)C)cccc2
InChI:   InChI=1/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.272 g/mol  logS: -4.93977  SlogP: 2.95742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160153  Sterimol/B1: 2.47782  Sterimol/B2: 2.50916  Sterimol/B3: 3.94048
  Sterimol/B4: 3.94424  Sterimol/L: 14.6395 
 
 Surface and Volume Properties
  Accessible surface: 445.738  Positive charged surface: 272.65  Negative charged surface: 173.088  Volume: 216.625
  Hydrophobic surface: 381.896  Hydrophilic surface: 63.842
 
 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


MMs00080682
ASINEX-ZINC00133615