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PUBCHEM-ZINC03345295

 MMsINC code: MMs03012067
Type: Neutral
Formula: C16H11N7OS
SMILES:   s1cc(nc1NC(=O)c1cc(-n2nnnc2)ccc1)-c1ncccc1
InChI:   InChI=1/C16H11N7OS/c24-15(11-4-3-5-12(8-11)23-10-18-21-22-23)20-16-19-14(9-25-16)13-6-1-2-7-17-13/h1-10H,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.378 g/mol  logS: -3.60053  SlogP: 2.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.52744e-05  Sterimol/B1: 2.17465  Sterimol/B2: 2.19535  Sterimol/B3: 3.24814
  Sterimol/B4: 6.03161  Sterimol/L: 19.8608 
 
 Surface and Volume Properties
  Accessible surface: 575.838  Positive charged surface: 278.54  Negative charged surface: 263.339  Volume: 304
  Hydrophobic surface: 454.379  Hydrophilic surface: 121.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.