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ANALYTICONDISCOVERY-ZINC08296913

 MMsINC code: MMs00039632
Type: Neutral
Formula: C18H16N4O3
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1CC(NC(=O)c1cccnc1)C2
InChI:   InChI=1/C18H16N4O3/c23-16(11-4-3-7-19-9-11)20-12-8-15-17(24)21-14-6-2-1-5-13(14)18(25)22(15)10-12/h1-7,9,12,15H,8,10H2,(H,20,23)(H,21,24)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -2.80889  SlogP: 1.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277728  Sterimol/B1: 2.76612  Sterimol/B2: 3.26297  Sterimol/B3: 3.39027
  Sterimol/B4: 6.1839  Sterimol/L: 18.5625 
 
 Surface and Volume Properties
  Accessible surface: 563.737  Positive charged surface: 357.716  Negative charged surface: 206.021  Volume: 303
  Hydrophobic surface: 414.971  Hydrophilic surface: 148.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.