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ASINEX-ZINC04611022

 MMsINC code: MMs00355788
Type: Neutral
Formula: C19H12N4O5
SMILES:   Oc1cc2c(cc1C(=O)N\N=C/1\c3cc([N+](=O)[O-])ccc3NC\1=O)cccc2
InChI:   InChI=1/C19H12N4O5/c24-16-8-11-4-2-1-3-10(11)7-14(16)18(25)22-21-17-13-9-12(23(27)28)5-6-15(13)20-19(17)26/h1-9,24H,(H,22,25)(H,20,21,26)

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Potential Energy
Epot(MMFF94)=138.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.328 g/mol  logS: -6.49404  SlogP: 2.5398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000745852  Sterimol/B1: 2.11862  Sterimol/B2: 2.18822  Sterimol/B3: 2.58458
  Sterimol/B4: 7.28725  Sterimol/L: 19.3163 
 
 Surface and Volume Properties
  Accessible surface: 602.971  Positive charged surface: 283.869  Negative charged surface: 308.032  Volume: 317.25
  Hydrophobic surface: 352.29  Hydrophilic surface: 250.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.