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PUBCHEM-ZINC05853413

 MMsINC code: MMs03418193
Type: Neutral
Formula: C19H22N6O4
SMILES:   O(C)c1c(OC)cc(N2CC3=C(C=4C(=NC3=O)N=C(NC=4N)N)CC2)cc1OC
InChI:   InChI=1/C19H22N6O4/c1-27-12-6-9(7-13(28-2)15(12)29-3)25-5-4-10-11(8-25)18(26)23-17-14(10)16(20)22-19(21)24-17/h6-7H,4-5,8H2,1-3H3,(H5,20,21,22,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.423 g/mol  logS: -3.72909  SlogP: 0.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358494  Sterimol/B1: 2.29725  Sterimol/B2: 2.50116  Sterimol/B3: 3.87134
  Sterimol/B4: 9.34078  Sterimol/L: 19.005 
 
 Surface and Volume Properties
  Accessible surface: 634.984  Positive charged surface: 506.055  Negative charged surface: 128.929  Volume: 354.5
  Hydrophobic surface: 358.485  Hydrophilic surface: 276.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.