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IBS-ZINC03984725

 MMsINC code: MMs01873017
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2284 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: 0.135969  Sterimol/B1: 2.57021  Sterimol/B2: 3.98493  Sterimol/B3: 6.13925
  Sterimol/B4: 6.87246  Sterimol/L: 15.8559 
 
 Surface and Volume Properties
  Accessible surface: 605.757  Positive charged surface: 286.032  Negative charged surface: 315.799  Volume: 342.125
  Hydrophobic surface: 378.355  Hydrophilic surface: 227.402
 
 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:


MMs01873015
IBS-ZINC03984725