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ASINEX-ZINC05006138

 MMsINC code: MMs00433947
Type: Neutral
Formula: C20H19N5O4
SMILES:   O(C)c1ccccc1Nc1nc(nc(C)c1[N+](=O)[O-])Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C20H19N5O4/c1-12-18(25(27)28)19(23-16-6-4-5-7-17(16)29-3)24-20(21-12)22-15-10-8-14(9-11-15)13(2)26/h4-11H,1-3H3,(H2,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.403 g/mol  logS: -5.90765  SlogP: 4.39162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249207  Sterimol/B1: 2.11961  Sterimol/B2: 2.92684  Sterimol/B3: 3.78619
  Sterimol/B4: 9.34891  Sterimol/L: 19.3288 
 
 Surface and Volume Properties
  Accessible surface: 657.592  Positive charged surface: 384.781  Negative charged surface: 272.811  Volume: 357.75
  Hydrophobic surface: 493.023  Hydrophilic surface: 164.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.