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ENAMINE-ZINC03316355

 MMsINC code: MMs01367153
Type: Neutral
Formula: C16H14ClN5O3
SMILES:   Clc1cccc(NC(=O)COC(=O)c2nc3n(n2)C(=CC=N3)C)c1C
InChI:   InChI=1/C16H14ClN5O3/c1-9-6-7-18-16-20-14(21-22(9)16)15(24)25-8-13(23)19-12-5-3-4-11(17)10(12)2/h3-7H,8H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.773 g/mol  logS: -4.46828  SlogP: 2.61212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107872  Sterimol/B1: 2.57708  Sterimol/B2: 2.78619  Sterimol/B3: 3.03178
  Sterimol/B4: 6.16398  Sterimol/L: 19.9541 
 
 Surface and Volume Properties
  Accessible surface: 605.806  Positive charged surface: 332.611  Negative charged surface: 273.195  Volume: 309.875
  Hydrophobic surface: 417.354  Hydrophilic surface: 188.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.