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ASINEX-ZINC00342714

 MMsINC code: MMs00121345
Type: Neutral
Formula: C17H15N3O4
SMILES:   O=C(NNC(=O)c1ccccc1[N+](=O)[O-])C1CC1c1ccccc1
InChI:   InChI=1/C17H15N3O4/c21-16(12-8-4-5-9-15(12)20(23)24)18-19-17(22)14-10-13(14)11-6-2-1-3-7-11/h1-9,13-14H,10H2,(H,18,21)(H,19,22)/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.41675  SlogP: 2.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522578  Sterimol/B1: 3.60354  Sterimol/B2: 3.97707  Sterimol/B3: 4.11672
  Sterimol/B4: 5.23183  Sterimol/L: 18.4747 
 
 Surface and Volume Properties
  Accessible surface: 575.658  Positive charged surface: 279.355  Negative charged surface: 296.303  Volume: 295.375
  Hydrophobic surface: 396.482  Hydrophilic surface: 179.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.