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CHEMBLOCK-ZINC01430666

 MMsINC code: MMs00523655
Type: Ionized
Formula: C16H18N3O5-
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1cn(nc1)CCCC(=O)[O-]
InChI:   InChI=1/C16H19N3O5/c1-23-13-6-5-11(8-14(13)24-2)16(22)18-12-9-17-19(10-12)7-3-4-15(20)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.336 g/mol  logS: -2.12566  SlogP: 0.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435262  Sterimol/B1: 2.12371  Sterimol/B2: 3.47937  Sterimol/B3: 4.44143
  Sterimol/B4: 7.32889  Sterimol/L: 19.5129 
 
 Surface and Volume Properties
  Accessible surface: 612.861  Positive charged surface: 430.444  Negative charged surface: 182.417  Volume: 306.5
  Hydrophobic surface: 426.202  Hydrophilic surface: 186.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00523654
CHEMBLOCK-ZINC01430666