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ASINEX-ZINC04065452

MMsINC code: MMs00300090

Type: Neutral
Formula: C16H19N3O7
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCOCC)=O
InChI:   InChI=1/C16H19N3O7/c1-3-25-6-7-26-15(21)13-9(2)17-16(22)18-14(13)10-4-5-12(20)11(8-10)19(23)24/h4-5,8,14,20H,3,6-7H2,1-2H3,(H2,17,18,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.342 g/mol  logS: -3.41569  SlogP: 1.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209322  Sterimol/B1: 3.49997  Sterimol/B2: 5.52651  Sterimol/B3: 5.84527
  Sterimol/B4: 6.6645  Sterimol/L: 13.2918 
 
 Surface and Volume Properties
  Accessible surface: 593.893  Positive charged surface: 359.749  Negative charged surface: 234.144  Volume: 318.25
  Hydrophobic surface: 328.51  Hydrophilic surface: 265.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.