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PUBCHEM-ZINC06492896

 MMsINC code: MMs03766028
Type: Ionized
Formula: C12H11N6OS-
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)Cc1nnn[n-]1
InChI:   InChI=1/C12H12N6OS/c19-11-10-6-3-1-2-4-7(6)20-12(10)14-8(13-11)5-9-15-17-18-16-9/h1-5H2,(H2,13,14,15,16,17,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.82382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.327 g/mol  logS: -2.88143  SlogP: 0.78511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473674  Sterimol/B1: 2.90014  Sterimol/B2: 2.98603  Sterimol/B3: 4.08348
  Sterimol/B4: 5.61156  Sterimol/L: 14.8516 
 
 Surface and Volume Properties
  Accessible surface: 467.618  Positive charged surface: 245.902  Negative charged surface: 221.716  Volume: 241.5
  Hydrophobic surface: 281.565  Hydrophilic surface: 186.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  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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Parent related molecule:


MMs03766027
PUBCHEM-ZINC06492896