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KEYORGANICS-ZINC01402343

 MMsINC code: MMs02107385
Type: Neutral
Formula: C18H15N4+
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)-c1n(ncc1)-c1ccccc1
InChI:   InChI=1/C18H14N4/c1-2-4-17(5-3-1)22-18(10-11-20-22)15-6-8-16(9-7-15)21-13-12-19-14-21/h1-14H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.346 g/mol  logS: -4.23167  SlogP: 3.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859837  Sterimol/B1: 2.55145  Sterimol/B2: 2.91123  Sterimol/B3: 4.07487
  Sterimol/B4: 8.65139  Sterimol/L: 15.0382 
 
 Surface and Volume Properties
  Accessible surface: 532.853  Positive charged surface: 371.484  Negative charged surface: 161.368  Volume: 290.5
  Hydrophobic surface: 407.905  Hydrophilic surface: 124.948
 
 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


MMs02107386
KEYORGANICS-ZINC01402343