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ASINEX-ZINC00507806

 MMsINC code: MMs00137591
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC
InChI:   InChI=1/C17H14ClN3O3/c1-2-21-12-6-4-3-5-11(12)15(22)14(17(21)24)16(23)20-13-8-7-10(18)9-19-13/h3-9,22H,2H2,1H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -3.90392  SlogP: 3.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383894  Sterimol/B1: 2.32406  Sterimol/B2: 2.5169  Sterimol/B3: 3.47802
  Sterimol/B4: 8.02321  Sterimol/L: 17.4092 
 
 Surface and Volume Properties
  Accessible surface: 561.548  Positive charged surface: 302.087  Negative charged surface: 259.461  Volume: 299.75
  Hydrophobic surface: 416.989  Hydrophilic surface: 144.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.