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ASINEX-ZINC00275619

 MMsINC code: MMs00105902
Type: Neutral
Formula: C15H13N5O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C15H13N5O2/c21-12-5-3-4-11(8-12)9-16-18-15(22)10-20-14-7-2-1-6-13(14)17-19-20/h1-9,21H,10H2,(H,18,22)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.302 g/mol  logS: -2.86843  SlogP: 1.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497125  Sterimol/B1: 2.94535  Sterimol/B2: 3.41467  Sterimol/B3: 4.77095
  Sterimol/B4: 5.66407  Sterimol/L: 17.5803 
 
 Surface and Volume Properties
  Accessible surface: 545.746  Positive charged surface: 300.245  Negative charged surface: 245.501  Volume: 271.375
  Hydrophobic surface: 357.827  Hydrophilic surface: 187.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00105903
ASINEX-ZINC00275619