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ASINEX-ZINC01368913

 MMsINC code: MMs00250068
Type: Neutral
Formula: C18H17N4+
SMILES:   [nH+]1c2c(n3c1N=C(C=C3Nc1ccccc1C)C)cccc2
InChI:   InChI=1/C18H16N4/c1-12-7-3-4-8-14(12)20-17-11-13(2)19-18-21-15-9-5-6-10-16(15)22(17)18/h3-11,20H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.362 g/mol  logS: -5.26638  SlogP: 3.78032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106214  Sterimol/B1: 2.28259  Sterimol/B2: 3.57069  Sterimol/B3: 5.67234
  Sterimol/B4: 8.51697  Sterimol/L: 14.3361 
 
 Surface and Volume Properties
  Accessible surface: 531.779  Positive charged surface: 327.026  Negative charged surface: 204.753  Volume: 291.625
  Hydrophobic surface: 448.807  Hydrophilic surface: 82.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00250069
ASINEX-ZINC01368913