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NCID-ZINC01722704

 MMsINC code: MMs02347116
Type: Neutral
Formula: C17H17N5
SMILES:   [nH]1nc(-c2ccccc2)c(N=NN(C)C)c1-c1ccccc1
InChI:   InChI=1/C17H17N5/c1-22(2)21-20-17-15(13-9-5-3-6-10-13)18-19-16(17)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,18,19)/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.358 g/mol  logS: -4.45309  SlogP: 4.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571253  Sterimol/B1: 2.45727  Sterimol/B2: 2.58525  Sterimol/B3: 3.44264
  Sterimol/B4: 8.19247  Sterimol/L: 15.2592 
 
 Surface and Volume Properties
  Accessible surface: 533.436  Positive charged surface: 357.942  Negative charged surface: 175.494  Volume: 293
  Hydrophobic surface: 471.365  Hydrophilic surface: 62.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.