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ENAMINE-ZINC06945154

 MMsINC code: MMs01715817
Type: Neutral
Formula: C20H17N5O4
SMILES:   o1cccc1\C=C(\n1nnnc1-c1ccccc1)/C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C20H17N5O4/c1-13-17(14(2)29-22-13)12-28-20(26)18(11-16-9-6-10-27-16)25-19(21-23-24-25)15-7-4-3-5-8-15/h3-11H,12H2,1-2H3/b18-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.387 g/mol  logS: -5.45517  SlogP: 3.54584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16523  Sterimol/B1: 1.969  Sterimol/B2: 4.14789  Sterimol/B3: 4.71876
  Sterimol/B4: 8.85307  Sterimol/L: 15.3115 
 
 Surface and Volume Properties
  Accessible surface: 623.656  Positive charged surface: 299.345  Negative charged surface: 293.486  Volume: 356.375
  Hydrophobic surface: 527.748  Hydrophilic surface: 95.908
 
 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.