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ASINEX-ZINC00091797

 MMsINC code: MMs00073474
Type: Neutral
Formula: C19H16N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(NCc1ncccc1)=CC(C)=C2C#N
InChI:   InChI=1/C19H15N5/c1-13-10-18(22-12-14-6-4-5-9-21-14)24-17-8-3-2-7-16(17)23-19(24)15(13)11-20/h2-10,22H,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.372 g/mol  logS: -3.90855  SlogP: 3.01568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158126  Sterimol/B1: 2.04135  Sterimol/B2: 2.58962  Sterimol/B3: 2.70209
  Sterimol/B4: 10.667  Sterimol/L: 15.9898 
 
 Surface and Volume Properties
  Accessible surface: 560.977  Positive charged surface: 352.324  Negative charged surface: 208.653  Volume: 309.5
  Hydrophobic surface: 431.329  Hydrophilic surface: 129.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00073475
ASINEX-ZINC00091797