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TIMTEC-ZINC00035510

 MMsINC code: MMs03944676
Type: Tautomer
Formula: C16H16N4O2+2
SMILES:   OC(C(O)c1[nH+]c2c([nH]1)cccc2)c1[nH+]c2c([nH]1)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)/p+2/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -3.17552  SlogP: 1.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169933  Sterimol/B1: 2.98196  Sterimol/B2: 3.21109  Sterimol/B3: 3.24455
  Sterimol/B4: 4.66774  Sterimol/L: 17.3569 
 
 Surface and Volume Properties
  Accessible surface: 536.394  Positive charged surface: 334.472  Negative charged surface: 201.922  Volume: 272.125
  Hydrophobic surface: 347.497  Hydrophilic surface: 188.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03944675
TIMTEC-ZINC00035510