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ASINEX-ZINC00056001

 MMsINC code: MMs00066402
Type: Neutral
Formula: C17H17N5O2
SMILES:   Oc1ccc(cc1)/C(=N\NC(=O)c1[nH]nc(c1)-c1n(ccc1)C)/C
InChI:   InChI=1/C17H17N5O2/c1-11(12-5-7-13(23)8-6-12)18-21-17(24)15-10-14(19-20-15)16-4-3-9-22(16)2/h3-10,23H,1-2H3,(H,19,20)(H,21,24)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.356 g/mol  logS: -2.77253  SlogP: 2.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037057  Sterimol/B1: 1.969  Sterimol/B2: 2.16361  Sterimol/B3: 2.49393
  Sterimol/B4: 6.59327  Sterimol/L: 19.9762 
 
 Surface and Volume Properties
  Accessible surface: 590.179  Positive charged surface: 340.958  Negative charged surface: 249.221  Volume: 304.375
  Hydrophobic surface: 394.041  Hydrophilic surface: 196.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.