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CHEMBRIDGE-ZINC04118153

 MMsINC code: MMs00762028
Type: Neutral
Formula: C17H15N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)N)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-22-14-9-7-12(8-10-14)16-15(17(18)21)11-20(19-16)13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.23647  SlogP: 2.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168923  Sterimol/B1: 2.54008  Sterimol/B2: 3.30351  Sterimol/B3: 4.07276
  Sterimol/B4: 6.71158  Sterimol/L: 17.4012 
 
 Surface and Volume Properties
  Accessible surface: 536.623  Positive charged surface: 320.793  Negative charged surface: 215.83  Volume: 280.625
  Hydrophobic surface: 409.413  Hydrophilic surface: 127.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.