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CHEMDIV-ZINC02858653

 MMsINC code: MMs00888386
Type: Neutral
Formula: C15H15N7S
SMILES:   s1cc(nc1)-c1[nH+]c2c(n1CCCCc1nnn[n-]1)cccc2
InChI:   InChI=1/C15H14N7S/c1-2-6-13-11(5-1)17-15(12-9-23-10-16-12)22(13)8-4-3-7-14-18-20-21-19-14/h1-2,5-6,9-10H,3-4,7-8H2/q-1/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.4 g/mol  logS: -3.23799  SlogP: 2.01037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408403  Sterimol/B1: 2.88457  Sterimol/B2: 3.16141  Sterimol/B3: 3.3372
  Sterimol/B4: 9.79468  Sterimol/L: 15.7965 
 
 Surface and Volume Properties
  Accessible surface: 558.321  Positive charged surface: 293.184  Negative charged surface: 265.137  Volume: 297.125
  Hydrophobic surface: 363.369  Hydrophilic surface: 194.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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


MMs00888387
CHEMDIV-ZINC02858653


MMs00888388
CHEMDIV-ZINC02858653