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CHEMBRIDGE-ZINC00636264

 MMsINC code: MMs00637240
Type: Neutral
Formula: C19H14N4O4
SMILES:   O(C(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C(O)=O)cccc3)C
InChI:   InChI=1/C19H14N4O4/c1-27-19(26)14-15-17(22-13-8-3-2-7-12(13)21-15)23(16(14)20)11-6-4-5-10(9-11)18(24)25/h2-9H,20H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.345 g/mol  logS: -4.75354  SlogP: 2.6407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882706  Sterimol/B1: 2.21397  Sterimol/B2: 3.79568  Sterimol/B3: 4.56863
  Sterimol/B4: 11.5673  Sterimol/L: 15.3425 
 
 Surface and Volume Properties
  Accessible surface: 607.335  Positive charged surface: 360.569  Negative charged surface: 246.767  Volume: 321
  Hydrophobic surface: 386.729  Hydrophilic surface: 220.606
 
 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


MMs00637241
CHEMBRIDGE-ZINC00636264