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ASINEX-ZINC01954509

 MMsINC code: MMs00260203
Type: Ionized
Formula: C18H13N4O5-
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)C(=O)Nc1cc(ccc1)C(=O)[O-])C
InChI:   InChI=1/C18H14N4O5/c1-22-13-8-3-2-7-12(13)14(17(22)25)20-21-16(24)15(23)19-11-6-4-5-10(9-11)18(26)27/h2-9H,1H3,(H,19,23)(H,21,24)(H,26,27)/p-1/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.325 g/mol  logS: -4.54027  SlogP: -0.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00158113  Sterimol/B1: 2.22706  Sterimol/B2: 2.37906  Sterimol/B3: 2.38156
  Sterimol/B4: 7.46785  Sterimol/L: 19.0838 
 
 Surface and Volume Properties
  Accessible surface: 609.097  Positive charged surface: 321.755  Negative charged surface: 287.342  Volume: 321.75
  Hydrophobic surface: 374.461  Hydrophilic surface: 234.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00260202
ASINEX-ZINC01954509