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FDA-ZINC00005349

 MMsINC code: MMs01724987
Type: Tautomer
Formula: C16H20N4O2
SMILES:   OC=1N2N(c3cc(ccc3N=C2N(C)C)C)C(=O)C=1CCC
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/h7-9,22H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.57385  SlogP: 2.69102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735276  Sterimol/B1: 2.53976  Sterimol/B2: 3.21142  Sterimol/B3: 3.91967
  Sterimol/B4: 8.7614  Sterimol/L: 14.2925 
 
 Surface and Volume Properties
  Accessible surface: 548.038  Positive charged surface: 402.008  Negative charged surface: 146.031  Volume: 292.75
  Hydrophobic surface: 459.413  Hydrophilic surface: 88.625
 
 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