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PUBCHEM-ZINC05448124

 MMsINC code: MMs03272798
Type: Neutral
Formula: C19H16N4O4
SMILES:   OC(=O)c1cc(Nc2nc(nc(c2)C)Nc2cc(ccc2)C(O)=O)ccc1
InChI:   InChI=1/C19H16N4O4/c1-11-8-16(21-14-6-2-4-12(9-14)17(24)25)23-19(20-11)22-15-7-3-5-13(10-15)18(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.361 g/mol  logS: -4.69357  SlogP: 3.66862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377541  Sterimol/B1: 2.19637  Sterimol/B2: 2.81716  Sterimol/B3: 3.92786
  Sterimol/B4: 9.55672  Sterimol/L: 18.2226 
 
 Surface and Volume Properties
  Accessible surface: 618.953  Positive charged surface: 371.061  Negative charged surface: 247.892  Volume: 326.875
  Hydrophobic surface: 366.211  Hydrophilic surface: 252.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03272799
PUBCHEM-ZINC05448124