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IBS-ZINC00502223

 MMsINC code: MMs01741768
Type: Tautomer
Formula: C17H14N4S
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H14N4S/c18-9-12-11-5-1-4-8-15(11)22-17(12)19-10-16-20-13-6-2-3-7-14(13)21-16/h2-3,6-7,10H,1,4-5,8H2,(H,20,21)/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -4.96589  SlogP: 4.12542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938898  Sterimol/B1: 2.95023  Sterimol/B2: 2.95328  Sterimol/B3: 3.70984
  Sterimol/B4: 5.72032  Sterimol/L: 17.8909 
 
 Surface and Volume Properties
  Accessible surface: 558.414  Positive charged surface: 343.268  Negative charged surface: 215.146  Volume: 288.125
  Hydrophobic surface: 420.074  Hydrophilic surface: 138.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01741767
IBS-ZINC00502223