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NCID-ZINC01723629

 MMsINC code: MMs02347847
Type: Ionized
Formula: C20H19N6O4-
SMILES:   O=C([O-])c1ccc(N(Cc2nc3c(nc2)cc(nc3NC(=O)C)NC(=O)C)C)cc1
InChI:   InChI=1/C20H20N6O4/c1-11(27)22-17-8-16-18(19(25-17)23-12(2)28)24-14(9-21-16)10-26(3)15-6-4-13(5-7-15)20(29)30/h4-9H,10H2,1-3H3,(H,29,30)(H2,22,23,25,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.41 g/mol  logS: -2.54544  SlogP: 1.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442422  Sterimol/B1: 2.10531  Sterimol/B2: 3.6238  Sterimol/B3: 3.70265
  Sterimol/B4: 9.2576  Sterimol/L: 20.5325 
 
 Surface and Volume Properties
  Accessible surface: 684.533  Positive charged surface: 422.654  Negative charged surface: 261.879  Volume: 370.375
  Hydrophobic surface: 436.926  Hydrophilic surface: 247.607
 
 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:


MMs02347846
NCID-ZINC01723629