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ASINEX-ZINC00249682

 MMsINC code: MMs00099305
Type: Neutral
Formula: C14H12N5S+
SMILES:   s1c2cc(ccc2nc1N)-c1[nH+]c2cc(N)ccc2[nH]1
InChI:   InChI=1/C14H11N5S/c15-8-2-4-9-11(6-8)18-13(17-9)7-1-3-10-12(5-7)20-14(16)19-10/h1-6H,15H2,(H2,16,19)(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=32.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.351 g/mol  logS: -5.19446  SlogP: 2.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101911  Sterimol/B1: 2.15037  Sterimol/B2: 2.49863  Sterimol/B3: 3.21378
  Sterimol/B4: 5.57853  Sterimol/L: 17.1708 
 
 Surface and Volume Properties
  Accessible surface: 499.302  Positive charged surface: 314.895  Negative charged surface: 184.407  Volume: 254.125
  Hydrophobic surface: 267.472  Hydrophilic surface: 231.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00099306
ASINEX-ZINC00249682