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ASINEX-ZINC04719474

 MMsINC code: MMs00365242
Type: Neutral
Formula: C20H19N5O4
SMILES:   O(C)c1ccccc1Nc1nc(nc(C)c1[N+](=O)[O-])Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C20H19N5O4/c1-12-18(25(27)28)19(23-16-9-4-5-10-17(16)29-3)24-20(21-12)22-15-8-6-7-14(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)=116.228 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: 0.0257733  Sterimol/B1: 2.05239  Sterimol/B2: 3.02555  Sterimol/B3: 3.75017
  Sterimol/B4: 9.74979  Sterimol/L: 18.704 
 
 Surface and Volume Properties
  Accessible surface: 658.406  Positive charged surface: 384.762  Negative charged surface: 273.644  Volume: 356.25
  Hydrophobic surface: 491.592  Hydrophilic surface: 166.814
 
 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.