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CHEMBRIDGE-ZINC00454924

MMsINC code: MMs00620311

Type: Neutral
Formula: C17H16N4O2
SMILES:   O(\N=C(\Cn1nnc2c1cccc2)/C)C(=O)c1ccccc1C
InChI:   InChI=1/C17H16N4O2/c1-12-7-3-4-8-14(12)17(22)23-19-13(2)11-21-16-10-6-5-9-15(16)18-20-21/h3-10H,11H2,1-2H3/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -4.15453  SlogP: 3.23902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514311  Sterimol/B1: 2.10829  Sterimol/B2: 3.5881  Sterimol/B3: 3.93778
  Sterimol/B4: 6.78696  Sterimol/L: 17.1553 
 
 Surface and Volume Properties
  Accessible surface: 560.859  Positive charged surface: 304.171  Negative charged surface: 256.688  Volume: 294.75
  Hydrophobic surface: 454.158  Hydrophilic surface: 106.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.