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KEYORGANICS-ZINC04025487

 MMsINC code: MMs02117552
Type: Neutral
Formula: C17H16N3+
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)\C=N\c1cc(ccc1)C
InChI:   InChI=1/C17H15N3/c1-14-3-2-4-16(11-14)19-12-15-5-7-17(8-6-15)20-10-9-18-13-20/h2-13H,1H3/p+1/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.336 g/mol  logS: -4.08124  SlogP: 3.35042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554969  Sterimol/B1: 2.4915  Sterimol/B2: 2.50286  Sterimol/B3: 4.74597
  Sterimol/B4: 5.01918  Sterimol/L: 17.8634 
 
 Surface and Volume Properties
  Accessible surface: 540.661  Positive charged surface: 380.238  Negative charged surface: 160.422  Volume: 275
  Hydrophobic surface: 410.48  Hydrophilic surface: 130.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02117553
KEYORGANICS-ZINC04025487