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ASINEX-ZINC00291318

 MMsINC code: MMs00110756
Type: Tautomer
Formula: C17H12N2O5
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(NC1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H12N2O5/c20-15(11-4-2-1-3-5-11)13-14(18-17(22)16(13)21)10-6-8-12(9-7-10)19(23)24/h1-9,14,20H,(H,18,22)/b15-13+/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.292 g/mol  logS: -4.75882  SlogP: 2.3996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124228  Sterimol/B1: 3.29217  Sterimol/B2: 3.29587  Sterimol/B3: 4.34476
  Sterimol/B4: 7.20199  Sterimol/L: 14.7096 
 
 Surface and Volume Properties
  Accessible surface: 518.575  Positive charged surface: 235.371  Negative charged surface: 283.204  Volume: 278
  Hydrophobic surface: 311.77  Hydrophilic surface: 206.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00110753
ASINEX-ZINC00291318