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CHEMDIV-ZINC00122212

MMsINC code: MMs00833916

Type: Neutral
Formula: C17H15N3O2
SMILES:   O(C(=O)c1cc(Nc2ncnc3c2cc(cc3)C)ccc1)C
InChI:   InChI=1/C17H15N3O2/c1-11-6-7-15-14(8-11)16(19-10-18-15)20-13-5-3-4-12(9-13)17(21)22-2/h3-10H,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.92165  SlogP: 3.46842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326211  Sterimol/B1: 2.57352  Sterimol/B2: 3.97852  Sterimol/B3: 4.01297
  Sterimol/B4: 5.8513  Sterimol/L: 16.8661 
 
 Surface and Volume Properties
  Accessible surface: 534.491  Positive charged surface: 351.065  Negative charged surface: 178.31  Volume: 282.25
  Hydrophobic surface: 427.392  Hydrophilic surface: 107.099
 
 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.