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ASINEX-ZINC01228214

 MMsINC code: MMs00233247
Type: Tautomer
Formula: C17H18N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1Cc1[nH+]c2c([nH]1)cc(cc2)C)C
InChI:   InChI=1/C17H16N4/c1-10-3-5-12-14(7-10)20-16(18-12)9-17-19-13-6-4-11(2)8-15(13)21-17/h3-8H,9H2,1-2H3,(H,18,20)(H,19,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.58991  SlogP: 2.48501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879502  Sterimol/B1: 2.47003  Sterimol/B2: 3.60579  Sterimol/B3: 4.72227
  Sterimol/B4: 5.5987  Sterimol/L: 17.4732 
 
 Surface and Volume Properties
  Accessible surface: 547.089  Positive charged surface: 384.836  Negative charged surface: 162.253  Volume: 284
  Hydrophobic surface: 417.945  Hydrophilic surface: 129.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00233246
ASINEX-ZINC01228214