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IBS-ZINC05342269

 MMsINC code: MMs01940229
Type: Neutral
Formula: C19H14N4O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC1=Nc2c(cccc2)C(=O)N1O
InChI:   InChI=1/C19H14N4O3/c24-17-10-9-12-5-1-2-6-13(12)15(17)11-20-22-19-21-16-8-4-3-7-14(16)18(25)23(19)26/h1-11,24,26H,(H,21,22)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.346 g/mol  logS: -5.35913  SlogP: 3.0016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000932855  Sterimol/B1: 2.13091  Sterimol/B2: 2.16295  Sterimol/B3: 4.65422
  Sterimol/B4: 5.83217  Sterimol/L: 18.0218 
 
 Surface and Volume Properties
  Accessible surface: 578.69  Positive charged surface: 319.567  Negative charged surface: 248.051  Volume: 313.25
  Hydrophobic surface: 414.188  Hydrophilic surface: 164.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.