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NIH-ZINC00469964

 MMsINC code: MMs02521775
Type: Neutral
Formula: C13H13N5OS
SMILES:   s1ccnc1NC(=O)Nc1cc2nc(n(c2cc1)C)C
InChI:   InChI=1/C13H13N5OS/c1-8-15-10-7-9(3-4-11(10)18(8)2)16-12(19)17-13-14-5-6-20-13/h3-7H,1-2H3,(H2,14,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.347 g/mol  logS: -3.02942  SlogP: 3.34142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197275  Sterimol/B1: 2.20845  Sterimol/B2: 3.23438  Sterimol/B3: 3.48256
  Sterimol/B4: 4.9904  Sterimol/L: 17.3183 
 
 Surface and Volume Properties
  Accessible surface: 514.041  Positive charged surface: 328.268  Negative charged surface: 185.774  Volume: 256.875
  Hydrophobic surface: 395.468  Hydrophilic surface: 118.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.