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ACROSORGANICS-ZINC03860158

 MMsINC code: MMs00015284
Type: Neutral
Formula: C13H11N2+
SMILES:   [nH+]1c2c(cccc2)c(N)c2c1cccc2
InChI:   InChI=1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.245 g/mol  logS: -3.51659  SlogP: 2.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87749e-08  Sterimol/B1: 2.09731  Sterimol/B2: 2.09758  Sterimol/B3: 4.23441
  Sterimol/B4: 4.57648  Sterimol/L: 12.288 
 
 Surface and Volume Properties
  Accessible surface: 385.758  Positive charged surface: 221.355  Negative charged surface: 153.331  Volume: 199.75
  Hydrophobic surface: 309.244  Hydrophilic surface: 76.514
 
 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


MMs00015285
ACROSORGANICS-ZINC03860158