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PUBCHEM-ZINC06189682

 MMsINC code: MMs03590217
Type: Neutral
Formula: C17H20N4O2
SMILES:   O1CCN(CC1)CCC(=O)N\N=C/c1cc2c(nccc2)cc1
InChI:   InChI=1/C17H20N4O2/c22-17(5-7-21-8-10-23-11-9-21)20-19-13-14-3-4-16-15(12-14)2-1-6-18-16/h1-4,6,12-13H,5,7-11H2,(H,20,22)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -2.43008  SlogP: 1.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578405  Sterimol/B1: 2.43687  Sterimol/B2: 2.83602  Sterimol/B3: 4.78983
  Sterimol/B4: 8.44504  Sterimol/L: 16.2397 
 
 Surface and Volume Properties
  Accessible surface: 571.969  Positive charged surface: 415.159  Negative charged surface: 151.274  Volume: 303.375
  Hydrophobic surface: 453.514  Hydrophilic surface: 118.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03590218
PUBCHEM-ZINC06189682