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ENAMINE-ZINC02626451

 MMsINC code: MMs01259118
Type: Tautomer
Formula: C20H16N4O3
SMILES:   O(C)c1ccc(cc1)-c1nc2n(nc(c2c(c1)C(O)=O)C)-c1ncccc1
InChI:   InChI=1/C20H16N4O3/c1-12-18-15(20(25)26)11-16(13-6-8-14(27-2)9-7-13)22-19(18)24(23-12)17-5-3-4-10-21-17/h3-11H,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -5.14586  SlogP: 3.49772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125986  Sterimol/B1: 2.51316  Sterimol/B2: 2.68069  Sterimol/B3: 3.87852
  Sterimol/B4: 10.1198  Sterimol/L: 16.2962 
 
 Surface and Volume Properties
  Accessible surface: 604.283  Positive charged surface: 378.251  Negative charged surface: 214.775  Volume: 330.25
  Hydrophobic surface: 478.598  Hydrophilic surface: 125.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01259117
ENAMINE-ZINC02626451