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ASINEX-ZINC00809970

 MMsINC code: MMs00174785
Type: Neutral
Formula: C16H15N4S+
SMILES:   s1c2c(nc1NCc1[nH+]c3n(c1)C(=CC=C3)C)cccc2
InChI:   InChI=1/C16H14N4S/c1-11-5-4-8-15-18-12(10-20(11)15)9-17-16-19-13-6-2-3-7-14(13)21-16/h2-8,10H,9H2,1H3,(H,17,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -3.90162  SlogP: 3.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366501  Sterimol/B1: 2.24401  Sterimol/B2: 2.61274  Sterimol/B3: 4.20723
  Sterimol/B4: 6.34763  Sterimol/L: 17.7548 
 
 Surface and Volume Properties
  Accessible surface: 544.569  Positive charged surface: 339.6  Negative charged surface: 204.969  Volume: 280.125
  Hydrophobic surface: 435.682  Hydrophilic surface: 108.887
 
 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


MMs00174786
ASINEX-ZINC00809970