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ASINEX-ZINC01328164

 MMsINC code: MMs00236088
Type: Neutral
Formula: C14H12N4O2S
SMILES:   s1cccc1CNC(=O)CN1N=Nc2c(cccc2)C1=O
InChI:   InChI=1/C14H12N4O2S/c19-13(15-8-10-4-3-7-21-10)9-18-14(20)11-5-1-2-6-12(11)16-17-18/h1-7H,8-9H2,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -3.50186  SlogP: 2.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033606  Sterimol/B1: 2.64889  Sterimol/B2: 2.90344  Sterimol/B3: 3.64033
  Sterimol/B4: 5.19407  Sterimol/L: 18.062 
 
 Surface and Volume Properties
  Accessible surface: 531.59  Positive charged surface: 265.595  Negative charged surface: 265.995  Volume: 264.5
  Hydrophobic surface: 441.997  Hydrophilic surface: 89.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.