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FDA-ZINC00001547

 MMsINC code: MMs01724895
Type: Neutral
Formula: C16H16N4O
SMILES:   Oc1cc(ccc1\C=C\c1ccc(cc1)C(N)=N)C(N)=N
InChI:   InChI=1/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -4.48942  SlogP: 2.13074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000861095  Sterimol/B1: 2.097  Sterimol/B2: 2.20165  Sterimol/B3: 2.47053
  Sterimol/B4: 6.08158  Sterimol/L: 17.8447 
 
 Surface and Volume Properties
  Accessible surface: 519.675  Positive charged surface: 290.573  Negative charged surface: 229.102  Volume: 271.875
  Hydrophobic surface: 253.266  Hydrophilic surface: 266.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01724896
FDA-ZINC00001547