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NCID-ZINC01726586

 MMsINC code: MMs02350302
Type: Ionized
Formula: C20H19N6O4-
SMILES:   O=C([O-])c1ccc(N(Cc2nc3c(nc(NC(=O)C)cc3NC(=O)C)nc2)C)cc1
InChI:   InChI=1/C20H20N6O4/c1-11(27)22-16-8-17(23-12(2)28)25-19-18(16)24-14(9-21-19)10-26(3)15-6-4-13(5-7-15)20(29)30/h4-9H,10H2,1-3H3,(H,29,30)(H2,21,22,23,25,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.41 g/mol  logS: -3.9438  SlogP: 1.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486379  Sterimol/B1: 2.15464  Sterimol/B2: 3.26442  Sterimol/B3: 4.52953
  Sterimol/B4: 10.9124  Sterimol/L: 19.4957 
 
 Surface and Volume Properties
  Accessible surface: 683.915  Positive charged surface: 413.923  Negative charged surface: 269.991  Volume: 372.5
  Hydrophobic surface: 424.363  Hydrophilic surface: 259.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs02350301
NCID-ZINC01726586