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ASINEX-ZINC04457911

 MMsINC code: MMs00338736
Type: Neutral
Formula: C19H14N5+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1c[nH]nc1-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C19H13N5/c20-11-14(19-22-16-8-4-5-9-17(16)23-19)10-15-12-21-24-18(15)13-6-2-1-3-7-13/h1-10,12H,(H,21,24)(H,22,23)/p+1/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.356 g/mol  logS: -5.07747  SlogP: 3.43628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702541  Sterimol/B1: 2.53551  Sterimol/B2: 3.03645  Sterimol/B3: 4.16782
  Sterimol/B4: 9.0563  Sterimol/L: 15.3675 
 
 Surface and Volume Properties
  Accessible surface: 575.103  Positive charged surface: 320.598  Negative charged surface: 254.505  Volume: 307.5
  Hydrophobic surface: 373.947  Hydrophilic surface: 201.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00338737
ASINEX-ZINC04457911