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ASINEX-ZINC04135705

 MMsINC code: MMs00309724
Type: Neutral
Formula: C16H15N6S+
SMILES:   s1cc(nc1Nc1ncccn1)-c1n2c([nH+]c1C)C=C(C=C2)C
InChI:   InChI=1/C16H14N6S/c1-10-4-7-22-13(8-10)19-11(2)14(22)12-9-23-16(20-12)21-15-17-5-3-6-18-15/h3-9H,1-2H3,(H,17,18,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.404 g/mol  logS: -4.19539  SlogP: 3.15532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307052  Sterimol/B1: 2.59137  Sterimol/B2: 2.81491  Sterimol/B3: 4.16743
  Sterimol/B4: 7.26079  Sterimol/L: 18.3626 
 
 Surface and Volume Properties
  Accessible surface: 567.885  Positive charged surface: 391.62  Negative charged surface: 176.265  Volume: 302
  Hydrophobic surface: 443.658  Hydrophilic surface: 124.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00309725
ASINEX-ZINC04135705