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ASINEX-ZINC00362052

 MMsINC code: MMs00124364
Type: Neutral
Formula: C15H14N4O
SMILES:   O=C(Nc1cc2nn(nc2cc1)-c1ccccc1)CC
InChI:   InChI=1/C15H14N4O/c1-2-15(20)16-11-8-9-13-14(10-11)18-19(17-13)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -3.28575  SlogP: 2.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010843  Sterimol/B1: 2.55934  Sterimol/B2: 2.68025  Sterimol/B3: 3.16938
  Sterimol/B4: 7.05995  Sterimol/L: 17.065 
 
 Surface and Volume Properties
  Accessible surface: 519.682  Positive charged surface: 301.654  Negative charged surface: 218.027  Volume: 256.5
  Hydrophobic surface: 409.491  Hydrophilic surface: 110.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.