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CHEMSTAR-ZINC00179060

 MMsINC code: MMs01073392
Type: Neutral
Formula: C15H11N3O3
SMILES:   Oc1cc(ccc1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C15H11N3O3/c19-10-5-3-4-9(8-10)14(20)18-17-13-11-6-1-2-7-12(11)16-15(13)21/h1-8,19H,(H,18,20)(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -3.82593  SlogP: 1.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0011256  Sterimol/B1: 2.14809  Sterimol/B2: 2.18728  Sterimol/B3: 2.44066
  Sterimol/B4: 5.79488  Sterimol/L: 16.7875 
 
 Surface and Volume Properties
  Accessible surface: 506.915  Positive charged surface: 276.089  Negative charged surface: 230.827  Volume: 250.875
  Hydrophobic surface: 319.335  Hydrophilic surface: 187.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.