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CHEMBLOCK-ZINC01429208

 MMsINC code: MMs00522793
Type: Neutral
Formula: C20H17N3O2
SMILES:   o1cccc1C(=O)Nc1n(nc(c1)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H17N3O2/c1-14-12-19(21-20(24)18-10-5-11-25-18)23(22-14)13-16-8-4-7-15-6-2-3-9-17(15)16/h2-12H,13H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -5.70692  SlogP: 4.50472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724071  Sterimol/B1: 2.26358  Sterimol/B2: 2.41972  Sterimol/B3: 4.56671
  Sterimol/B4: 9.7418  Sterimol/L: 16.6491 
 
 Surface and Volume Properties
  Accessible surface: 585.556  Positive charged surface: 313.626  Negative charged surface: 261.959  Volume: 320.25
  Hydrophobic surface: 529.473  Hydrophilic surface: 56.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.