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ASINEX-ZINC00107730

 MMsINC code: MMs00076147
Type: Neutral
Formula: C13H15N5O
SMILES:   Oc1cc(NC(Nc2nc(cc(n2)C)C)=N)ccc1
InChI:   InChI=1/C13H15N5O/c1-8-6-9(2)16-13(15-8)18-12(14)17-10-4-3-5-11(19)7-10/h3-7,19H,1-2H3,(H3,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.297 g/mol  logS: -3.22224  SlogP: 2.25781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366801  Sterimol/B1: 3.05867  Sterimol/B2: 3.19353  Sterimol/B3: 3.3942
  Sterimol/B4: 5.54871  Sterimol/L: 15.4888 
 
 Surface and Volume Properties
  Accessible surface: 507.983  Positive charged surface: 337.894  Negative charged surface: 170.089  Volume: 247.25
  Hydrophobic surface: 354.68  Hydrophilic surface: 153.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.