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ASINEX-ZINC04412779

 MMsINC code: MMs00333977
Type: Neutral
Formula: C17H17ClN4O5
SMILES:   Clc1cc(NC(=O)c2oc([N+](=O)[O-])cc2)ccc1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C17H17ClN4O5/c1-11(23)20-6-8-21(9-7-20)14-3-2-12(10-13(14)18)19-17(24)15-4-5-16(27-15)22(25)26/h2-5,10H,6-9H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.799 g/mol  logS: -5.09241  SlogP: 2.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407892  Sterimol/B1: 2.27481  Sterimol/B2: 4.33551  Sterimol/B3: 4.80719
  Sterimol/B4: 5.1448  Sterimol/L: 20.873 
 
 Surface and Volume Properties
  Accessible surface: 624.25  Positive charged surface: 331.261  Negative charged surface: 292.989  Volume: 333
  Hydrophobic surface: 418.964  Hydrophilic surface: 205.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.