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ASINEX-ZINC00291318

 MMsINC code: MMs00110755
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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Potential Energy
Epot(MMFF94)=89.4728 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: 0.285622  Sterimol/B1: 2.097  Sterimol/B2: 3.36266  Sterimol/B3: 4.25685
  Sterimol/B4: 8.97779  Sterimol/L: 12.4952 
 
 Surface and Volume Properties
  Accessible surface: 499.126  Positive charged surface: 233.836  Negative charged surface: 265.291  Volume: 278.625
  Hydrophobic surface: 264.859  Hydrophilic surface: 234.267
 
 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