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ASINEX-ZINC00145521

 MMsINC code: MMs00082350
Type: Neutral
Formula: C17H15N5OS
SMILES:   s1cccc1C1n2ncnc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C17H15N5OS/c1-11-14(16(23)21-12-6-3-2-4-7-12)15(13-8-5-9-24-13)22-17(20-11)18-10-19-22/h2-10,15H,1H3,(H,21,23)(H,18,19,20)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -4.58375  SlogP: 3.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147206  Sterimol/B1: 2.17077  Sterimol/B2: 3.43079  Sterimol/B3: 4.66895
  Sterimol/B4: 9.09838  Sterimol/L: 15.8533 
 
 Surface and Volume Properties
  Accessible surface: 550.029  Positive charged surface: 306.781  Negative charged surface: 243.248  Volume: 307.375
  Hydrophobic surface: 421.148  Hydrophilic surface: 128.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.