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PUBCHEM-ZINC00253293

 MMsINC code: MMs02645852
Type: Neutral
Formula: C17H15N3O3
SMILES:   O(CC)c1ccccc1NC(=O)C1=CN=C2N(C=CC=C2)C1=O
InChI:   InChI=1/C17H15N3O3/c1-2-23-14-8-4-3-7-13(14)19-16(21)12-11-18-15-9-5-6-10-20(15)17(12)22/h3-11H,2H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -3.87145  SlogP: 2.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172193  Sterimol/B1: 2.24235  Sterimol/B2: 2.34733  Sterimol/B3: 2.97041
  Sterimol/B4: 8.78843  Sterimol/L: 15.9278 
 
 Surface and Volume Properties
  Accessible surface: 546.002  Positive charged surface: 343.159  Negative charged surface: 202.843  Volume: 286
  Hydrophobic surface: 439.529  Hydrophilic surface: 106.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.