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MAYBRIDGE-ZINC00129690

 MMsINC code: MMs02136969
Type: Neutral
Formula: C17H15N3O2
SMILES:   o1nc(C)c(NC(=O)Nc2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-12-15(16(22-20-12)13-8-4-2-5-9-13)19-17(21)18-14-10-6-3-7-11-14/h2-11H,1H3,(H2,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.60697  SlogP: 4.29402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535337  Sterimol/B1: 2.43558  Sterimol/B2: 2.93295  Sterimol/B3: 4.42962
  Sterimol/B4: 8.01515  Sterimol/L: 16.42 
 
 Surface and Volume Properties
  Accessible surface: 538.667  Positive charged surface: 295.189  Negative charged surface: 243.478  Volume: 281.375
  Hydrophobic surface: 473.81  Hydrophilic surface: 64.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.