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IBS-ZINC03984723

 MMsINC code: MMs01873013
Type: Ionized
Formula: C21H14ClN2O4-
SMILES:   ClC1\C(=N/C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])\C(=O)c2c(cccc2)C1
=O
InChI:   InChI=1/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16-17,23H,9H2,(H,27,28)/p-1/b24-18+/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.806 g/mol  logS: -5.7105  SlogP: 2.37637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984118  Sterimol/B1: 2.57994  Sterimol/B2: 3.62763  Sterimol/B3: 5.38265
  Sterimol/B4: 8.07088  Sterimol/L: 15.7432 
 
 Surface and Volume Properties
  Accessible surface: 592.851  Positive charged surface: 275.778  Negative charged surface: 314.364  Volume: 343
  Hydrophobic surface: 364.659  Hydrophilic surface: 228.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01873011
IBS-ZINC03984723