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FDA-ZINC00005349

 MMsINC code: MMs01724988
Type: Tautomer
Formula: C16H20N4O2
SMILES:   OC=1N2N(C(=O)C=1CCC)C(=Nc1c2cc(cc1)C)N(C)C
InChI:   InChI=1/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,21H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.55553  SlogP: 2.69102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478051  Sterimol/B1: 2.58524  Sterimol/B2: 3.33088  Sterimol/B3: 3.49196
  Sterimol/B4: 8.85082  Sterimol/L: 14.3714 
 
 Surface and Volume Properties
  Accessible surface: 546.86  Positive charged surface: 405.249  Negative charged surface: 141.611  Volume: 290.75
  Hydrophobic surface: 461.99  Hydrophilic surface: 84.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01724986
FDA-ZINC00005349