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MAYBRIDGE-ZINC00105532

 MMsINC code: MMs02132433
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1nc(-c2ccccc2)c(CNC(=O)Nc2ccccc2)c1C
InChI:   InChI=1/C18H17N3O2/c1-13-16(17(21-23-13)14-8-4-2-5-9-14)12-19-18(22)20-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.55101  SlogP: 4.23812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613071  Sterimol/B1: 2.17264  Sterimol/B2: 3.36372  Sterimol/B3: 3.74704
  Sterimol/B4: 10.0176  Sterimol/L: 15.9425 
 
 Surface and Volume Properties
  Accessible surface: 568.203  Positive charged surface: 312.38  Negative charged surface: 255.824  Volume: 300.5
  Hydrophobic surface: 480.768  Hydrophilic surface: 87.435
 
 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.