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NCID-ZINC01559459

 MMsINC code: MMs02222226
Type: Neutral
Formula: C16H14N4O2
SMILES:   OC(=O)c1ccc(N=NN(Cc2ccc(cc2)C#N)C)cc1
InChI:   InChI=1/C16H14N4O2/c1-20(11-13-4-2-12(10-17)3-5-13)19-18-15-8-6-14(7-9-15)16(21)22/h2-9H,11H2,1H3,(H,21,22)/b19-18+

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Potential Energy
Epot(MMFF94)=71.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -3.31492  SlogP: 3.65358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662922  Sterimol/B1: 2.12468  Sterimol/B2: 3.71564  Sterimol/B3: 4.05913
  Sterimol/B4: 7.96974  Sterimol/L: 16.8091 
 
 Surface and Volume Properties
  Accessible surface: 553.65  Positive charged surface: 325.262  Negative charged surface: 228.389  Volume: 283.125
  Hydrophobic surface: 367.561  Hydrophilic surface: 186.089
 
 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


MMs02222227
NCID-ZINC01559459