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IBS-ZINC02354010

 MMsINC code: MMs01841299
Type: Neutral
Formula: C14H13N5O2S
SMILES:   s1c(C(=O)Nc2oc(cn2)C)c(nc1Nc1ccccc1)N
InChI:   InChI=1/C14H13N5O2S/c1-8-7-16-13(21-8)19-12(20)10-11(15)18-14(22-10)17-9-5-3-2-4-6-9/h2-7H,15H2,1H3,(H,17,18)(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.357 g/mol  logS: -4.36128  SlogP: 3.01762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00915513  Sterimol/B1: 2.5701  Sterimol/B2: 2.6723  Sterimol/B3: 3.07724
  Sterimol/B4: 5.29049  Sterimol/L: 18.94 
 
 Surface and Volume Properties
  Accessible surface: 554.033  Positive charged surface: 332.71  Negative charged surface: 221.323  Volume: 274
  Hydrophobic surface: 375.331  Hydrophilic surface: 178.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.