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AURORAFEINCHEMIE-ZINC06665880

 MMsINC code: MMs00478180
Type: Neutral
Formula: C12H11N3O3
SMILES:   OC=1C=C(NC(=O)C=1C(=O)Nc1ncccc1)C
InChI:   InChI=1/C12H11N3O3/c1-7-6-8(16)10(11(17)14-7)12(18)15-9-4-2-3-5-13-9/h2-6H,1H3,(H,13,15,18)(H2,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -1.72972  SlogP: 0.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130093  Sterimol/B1: 2.42438  Sterimol/B2: 2.639  Sterimol/B3: 3.29404
  Sterimol/B4: 4.99134  Sterimol/L: 15.1065 
 
 Surface and Volume Properties
  Accessible surface: 449.8  Positive charged surface: 283.763  Negative charged surface: 166.038  Volume: 217.875
  Hydrophobic surface: 290.697  Hydrophilic surface: 159.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.