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ASINEX-ZINC00035512

 MMsINC code: MMs00061330
Type: Neutral
Formula: C16H14N4O2
SMILES:   OC(C(O)c1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H14N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8,13-14,21-22H,(H,17,18)(H,19,20)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -3.2243  SlogP: 2.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448957  Sterimol/B1: 3.02894  Sterimol/B2: 3.08318  Sterimol/B3: 3.34681
  Sterimol/B4: 4.02216  Sterimol/L: 17.6787 
 
 Surface and Volume Properties
  Accessible surface: 529.996  Positive charged surface: 315.234  Negative charged surface: 214.762  Volume: 269.625
  Hydrophobic surface: 387.683  Hydrophilic surface: 142.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.