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NCID-ZINC04428890

 MMsINC code: MMs02387099
Type: Neutral
Formula: C14H13N2+
SMILES:   [nH+]1c2c(cccc2C)c(N)c2c1cccc2
InChI:   InChI=1/C14H12N2/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3,(H2,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.272 g/mol  logS: -3.67706  SlogP: 2.69772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740533  Sterimol/B1: 2.15236  Sterimol/B2: 2.37953  Sterimol/B3: 2.3797
  Sterimol/B4: 7.12961  Sterimol/L: 12.4929 
 
 Surface and Volume Properties
  Accessible surface: 412.973  Positive charged surface: 242.839  Negative charged surface: 159.063  Volume: 217.125
  Hydrophobic surface: 346.344  Hydrophilic surface: 66.629
 
 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


MMs02387100
NCID-ZINC04428890