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ENAMINE-ZINC03450726

 MMsINC code: MMs01450305
Type: Neutral
Formula: C15H14N4O5
SMILES:   o1nc(C)c(C(OCC(=O)Nc2cc3NC(=O)Nc3cc2)=O)c1C
InChI:   InChI=1/C15H14N4O5/c1-7-13(8(2)24-19-7)14(21)23-6-12(20)16-9-3-4-10-11(5-9)18-15(22)17-10/h3-5H,6H2,1-2H3,(H,16,20)(H2,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.3 g/mol  logS: -3.25784  SlogP: 2.04434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754318  Sterimol/B1: 2.2823  Sterimol/B2: 2.65858  Sterimol/B3: 5.57681
  Sterimol/B4: 6.50832  Sterimol/L: 16.4915 
 
 Surface and Volume Properties
  Accessible surface: 580.247  Positive charged surface: 334.61  Negative charged surface: 245.637  Volume: 283.875
  Hydrophobic surface: 354.662  Hydrophilic surface: 225.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.