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NANOSIN-ZINC00196160

 MMsINC code: MMs02190632
Type: Neutral
Formula: C15H11N3O3
SMILES:   Oc1ccc(cc1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C15H11N3O3/c19-10-7-5-9(6-8-10)14(20)18-17-13-11-3-1-2-4-12(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)=94.6594 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: 0.00114746  Sterimol/B1: 2.097  Sterimol/B2: 2.23763  Sterimol/B3: 2.61057
  Sterimol/B4: 5.70454  Sterimol/L: 17.161 
 
 Surface and Volume Properties
  Accessible surface: 508.319  Positive charged surface: 275.406  Negative charged surface: 232.912  Volume: 251.375
  Hydrophobic surface: 320.992  Hydrophilic surface: 187.327
 
 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.