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ACROSORGANICS-ZINC03861449

 MMsINC code: MMs00015926
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC(=O)c1ccccc1N=Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H19N3O2/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22/h5-12H,3-4H2,1-2H3,(H,21,22)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.82891  SlogP: 4.6464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027696  Sterimol/B1: 2.1041  Sterimol/B2: 3.05476  Sterimol/B3: 4.38833
  Sterimol/B4: 6.6033  Sterimol/L: 16.3955 
 
 Surface and Volume Properties
  Accessible surface: 556.968  Positive charged surface: 346.34  Negative charged surface: 210.628  Volume: 296.375
  Hydrophobic surface: 415.125  Hydrophilic surface: 141.843
 
 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


MMs00015927
ACROSORGANICS-ZINC03861449