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PUBCHEM-ZINC00581571

 MMsINC code: MMs02709715
Type: Neutral
Formula: C19H14N4O3
SMILES:   OC(=O)c1c2[nH]cc(c2ccc1)\C=N\NC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H14N4O3/c24-18(15-10-20-16-7-2-1-4-13(15)16)23-22-9-11-8-21-17-12(11)5-3-6-14(17)19(25)26/h1-10,20-21H,(H,23,24)(H,25,26)/b22-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.346 g/mol  logS: -4.08735  SlogP: 3.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0731e-06  Sterimol/B1: 2.09843  Sterimol/B2: 2.11219  Sterimol/B3: 2.56202
  Sterimol/B4: 7.26675  Sterimol/L: 19.4644 
 
 Surface and Volume Properties
  Accessible surface: 594.977  Positive charged surface: 316.947  Negative charged surface: 266.261  Volume: 316.125
  Hydrophobic surface: 346.081  Hydrophilic surface: 248.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02709716
PUBCHEM-ZINC00581571