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ASINEX-ZINC04113012

 MMsINC code: MMs00304328
Type: Neutral
Formula: C21H14ClN3O4
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)/b15-9+

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Potential Energy
Epot(MMFF94)=126.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.813 g/mol  logS: -6.02856  SlogP: 3.7228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445462  Sterimol/B1: 3.68612  Sterimol/B2: 3.71147  Sterimol/B3: 4.37939
  Sterimol/B4: 5.8747  Sterimol/L: 19.5484 
 
 Surface and Volume Properties
  Accessible surface: 621.531  Positive charged surface: 314.526  Negative charged surface: 307.006  Volume: 348.5
  Hydrophobic surface: 428.572  Hydrophilic surface: 192.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00304329
ASINEX-ZINC04113012