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ASINEX-ZINC00828588

 MMsINC code: MMs00184454
Type: Neutral
Formula: C16H11Cl3N4O2
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1nc(NC(=O)c2cc(N)ccc2)cc1O
InChI:   InChI=1/C16H11Cl3N4O2/c17-9-5-11(18)15(12(19)6-9)23-14(24)7-13(22-23)21-16(25)8-2-1-3-10(20)4-8/h1-7,24H,20H2,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.649 g/mol  logS: -5.6931  SlogP: 4.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245245  Sterimol/B1: 2.53622  Sterimol/B2: 3.63743  Sterimol/B3: 4.34946
  Sterimol/B4: 6.39001  Sterimol/L: 19.3635 
 
 Surface and Volume Properties
  Accessible surface: 603.409  Positive charged surface: 253.646  Negative charged surface: 349.763  Volume: 320.5
  Hydrophobic surface: 438.625  Hydrophilic surface: 164.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.