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ENAMINE-ZINC04829885

 MMsINC code: MMs01554872
Type: Neutral
Formula: C19H20N6O4
SMILES:   o1nc(-n2c(C)c(cc2C)C(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1C
InChI:   InChI=1/C19H20N6O4/c1-10-6-13(12(3)25(10)15-7-11(2)29-21-15)14(26)8-24-9-20-17-16(24)18(27)23(5)19(28)22(17)4/h6-7,9H,8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.407 g/mol  logS: -2.84645  SlogP: 2.37816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084806  Sterimol/B1: 2.1272  Sterimol/B2: 3.49238  Sterimol/B3: 6.46893
  Sterimol/B4: 6.56342  Sterimol/L: 19.3868 
 
 Surface and Volume Properties
  Accessible surface: 649.853  Positive charged surface: 434.152  Negative charged surface: 215.701  Volume: 358.5
  Hydrophobic surface: 513.892  Hydrophilic surface: 135.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.