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FDA-ZINC02019585

 MMsINC code: MMs01725765
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C1N2N(c3cc(ccc3N=C2N(C)C)C)C(=O)C1CCC
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/h7-9,11H,5-6H2,1-4H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.79204  SlogP: 2.06422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833752  Sterimol/B1: 2.56105  Sterimol/B2: 2.77449  Sterimol/B3: 4.30849
  Sterimol/B4: 8.59376  Sterimol/L: 14.918 
 
 Surface and Volume Properties
  Accessible surface: 544.31  Positive charged surface: 397.997  Negative charged surface: 146.313  Volume: 294.5
  Hydrophobic surface: 463.746  Hydrophilic surface: 80.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.