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ASINEX-ZINC04113012

 MMsINC code: MMs00304329
Type: Ionized
Formula: C21H13ClN3O4-
SMILES:   Clc1ccc(N2N=C(C)\C(=C/C3=Cc4c(NC3=O)cccc4)\C2=O)cc1C(=O)[O-]
InChI:   InChI=1/C21H14ClN3O4/c1-11-15(9-13-8-12-4-2-3-5-18(12)23-19(13)26)20(27)25(24-11)14-6-7-17(22)16(10-14)21(28)29/h2-10H,1H3,(H,23,26)(H,28,29)/p-1/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.805 g/mol  logS: -6.28901  SlogP: 2.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442535  Sterimol/B1: 2.64254  Sterimol/B2: 3.03946  Sterimol/B3: 4.5837
  Sterimol/B4: 5.90299  Sterimol/L: 19.8566 
 
 Surface and Volume Properties
  Accessible surface: 629.474  Positive charged surface: 285.112  Negative charged surface: 344.363  Volume: 352.125
  Hydrophobic surface: 426.704  Hydrophilic surface: 202.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00304328
ASINEX-ZINC04113012