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IBS-ZINC04362876

 MMsINC code: MMs01885563
Type: Neutral
Formula: C17H15N3O4
SMILES:   OC(C(=O)N\N=C\C=C\c1ccccc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C17H15N3O4/c21-16(14-8-2-1-3-9-14)17(22)19-18-12-6-10-13-7-4-5-11-15(13)20(23)24/h1-12,16,21H,(H,19,22)/b10-6+,18-12+/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.63166  SlogP: 2.5391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581237  Sterimol/B1: 2.54153  Sterimol/B2: 3.47342  Sterimol/B3: 5.53868
  Sterimol/B4: 5.85502  Sterimol/L: 17.0096 
 
 Surface and Volume Properties
  Accessible surface: 590.513  Positive charged surface: 281.133  Negative charged surface: 309.38  Volume: 300.5
  Hydrophobic surface: 397.976  Hydrophilic surface: 192.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.