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CHEMBLOCK-ZINC04170938

 MMsINC code: MMs00544574
Type: Neutral
Formula: C19H14N5+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1cn(nc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C19H13N5/c20-11-15(19-22-17-8-4-5-9-18(17)23-19)10-14-12-21-24(13-14)16-6-2-1-3-7-16/h1-10,12-13H,(H,22,23)/p+1/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.356 g/mol  logS: -4.40016  SlogP: 3.23188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010947  Sterimol/B1: 2.50231  Sterimol/B2: 2.96679  Sterimol/B3: 3.74676
  Sterimol/B4: 5.4521  Sterimol/L: 19.1853 
 
 Surface and Volume Properties
  Accessible surface: 577.735  Positive charged surface: 318.046  Negative charged surface: 259.689  Volume: 308.25
  Hydrophobic surface: 431.159  Hydrophilic surface: 146.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00544575
CHEMBLOCK-ZINC04170938