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CHEMDIV-ZINC00147572

 MMsINC code: MMs00834802
Type: Neutral
Formula: C12H9N3O3
SMILES:   OC(=O)c1nccnc1C(=O)Nc1ccccc1
InChI:   InChI=1/C12H9N3O3/c16-11(15-8-4-2-1-3-5-8)9-10(12(17)18)14-7-6-13-9/h1-7H,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -1.11383  SlogP: 1.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901358  Sterimol/B1: 3.24945  Sterimol/B2: 3.75884  Sterimol/B3: 4.28161
  Sterimol/B4: 5.25345  Sterimol/L: 14.1199 
 
 Surface and Volume Properties
  Accessible surface: 446.19  Positive charged surface: 282.72  Negative charged surface: 163.47  Volume: 213.625
  Hydrophobic surface: 284.777  Hydrophilic surface: 161.413
 
 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


MMs00834803
CHEMDIV-ZINC00147572