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PUBCHEM-ZINC00564613

 MMsINC code: MMs02704765
Type: Neutral
Formula: C19H17N3O
SMILES:   O(Cc1nc2n(c1)C(=CC(=N2)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H17N3O/c1-13-10-14(2)22-11-16(21-19(22)20-13)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.365 g/mol  logS: -5.5245  SlogP: 4.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624325  Sterimol/B1: 2.38688  Sterimol/B2: 2.51258  Sterimol/B3: 4.0591
  Sterimol/B4: 5.94786  Sterimol/L: 17.3427 
 
 Surface and Volume Properties
  Accessible surface: 566.206  Positive charged surface: 320.335  Negative charged surface: 234.799  Volume: 303.375
  Hydrophobic surface: 486.741  Hydrophilic surface: 79.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.