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PUBCHEM-ZINC06229828

 MMsINC code: MMs03624764
Type: Neutral
Formula: C18H11N3O3
SMILES:   Oc1[nH]c2c(cccc2)c1C1=C2C(=NC1=O)C=C1NC(=O)CC1=C2
InChI:   InChI=1/C18H11N3O3/c22-14-6-8-5-10-13(7-12(8)19-14)21-18(24)16(10)15-9-3-1-2-4-11(9)20-17(15)23/h1-5,7,20,23H,6H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.304 g/mol  logS: -4.52387  SlogP: 1.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16723  Sterimol/B1: 2.41814  Sterimol/B2: 2.70901  Sterimol/B3: 6.16406
  Sterimol/B4: 6.63882  Sterimol/L: 14.8015 
 
 Surface and Volume Properties
  Accessible surface: 527.467  Positive charged surface: 287.386  Negative charged surface: 237.32  Volume: 278.75
  Hydrophobic surface: 299.204  Hydrophilic surface: 228.263
 
 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.