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MDPI-ZINC04235639

 MMsINC code: MMs02184527
Type: Neutral
Formula: C17H15N5O
SMILES:   O(C)c1ccccc1N\N=C(\C#N)/c1nc2c(n1C)cccc2
InChI:   InChI=1/C17H15N5O/c1-22-15-9-5-3-7-12(15)19-17(22)14(11-18)21-20-13-8-4-6-10-16(13)23-2/h3-10,20H,1-2H3/b21-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.341 g/mol  logS: -3.87899  SlogP: 3.28088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00449122  Sterimol/B1: 2.39618  Sterimol/B2: 2.51313  Sterimol/B3: 2.74427
  Sterimol/B4: 7.81723  Sterimol/L: 16.5579 
 
 Surface and Volume Properties
  Accessible surface: 561.877  Positive charged surface: 352.507  Negative charged surface: 209.37  Volume: 294
  Hydrophobic surface: 459.954  Hydrophilic surface: 101.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.