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ASINEX-ZINC02771223

MMsINC code: MMs00277847

Type: Neutral
Formula: C19H19N3O7
SMILES:   O1CCN(CC1)C(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2
)cc1
InChI:   InChI=1/C19H19N3O7/c23-19(20-7-9-28-10-8-20)6-3-14-1-4-17(5-2-14)29-18-12-15(21(24)25)11-16(13-18)22(26)27/h1-2,4-5,11-13H,3,6-10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.375 g/mol  logS: -5.02306  SlogP: 3.08667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634179  Sterimol/B1: 3.47941  Sterimol/B2: 3.77501  Sterimol/B3: 4.78807
  Sterimol/B4: 6.63863  Sterimol/L: 18.8655 
 
 Surface and Volume Properties
  Accessible surface: 654.534  Positive charged surface: 359.995  Negative charged surface: 294.539  Volume: 350.375
  Hydrophobic surface: 446.279  Hydrophilic surface: 208.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.