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CHEMBRIDGE-ZINC00455185

 MMsINC code: MMs00620438
Type: Neutral
Formula: C16H13N3O3
SMILES:   Oc1cc(O)ccc1\C=N\N1C(=Nc2c(cccc2)C1=O)C
InChI:   InChI=1/C16H13N3O3/c1-10-18-14-5-3-2-4-13(14)16(22)19(10)17-9-11-6-7-12(20)8-15(11)21/h2-9,20-21H,1H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -3.37606  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541956  Sterimol/B1: 2.2995  Sterimol/B2: 2.97551  Sterimol/B3: 4.16808
  Sterimol/B4: 6.99531  Sterimol/L: 16.9271 
 
 Surface and Volume Properties
  Accessible surface: 522.273  Positive charged surface: 314.585  Negative charged surface: 207.688  Volume: 270.375
  Hydrophobic surface: 378.367  Hydrophilic surface: 143.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.