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ASINEX-ZINC00247952

 MMsINC code: MMs00098930
Type: Neutral
Formula: C14H11N4S+
SMILES:   s1c2cc(ccc2nc1N)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C14H10N4S/c15-14-18-11-6-5-8(7-12(11)19-14)13-16-9-3-1-2-4-10(9)17-13/h1-7H,(H2,15,18)(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.336 g/mol  logS: -5.47358  SlogP: 2.8409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118855  Sterimol/B1: 2.4222  Sterimol/B2: 2.89211  Sterimol/B3: 3.8494
  Sterimol/B4: 4.42236  Sterimol/L: 16.3763 
 
 Surface and Volume Properties
  Accessible surface: 476.771  Positive charged surface: 281.587  Negative charged surface: 195.184  Volume: 242.25
  Hydrophobic surface: 308.896  Hydrophilic surface: 167.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00098931
ASINEX-ZINC00247952