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VITASM-ZINC04721475

 MMsINC code: MMs03960287
Type: Tautomer
Formula: C20H21N3O4
SMILES:   OC=1NCC(C=1C(=O)N\N=C/c1c(O)c(C)c(O)cc1C)c1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-11-8-16(24)12(2)18(25)14(11)10-22-23-20(27)17-15(9-21-19(17)26)13-6-4-3-5-7-13/h3-8,10,15,21,24-26H,9H2,1-2H3,(H,23,27)/b22-10-/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.5459  SlogP: 2.32134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314362  Sterimol/B1: 3.44331  Sterimol/B2: 4.12967  Sterimol/B3: 5.99804
  Sterimol/B4: 7.20744  Sterimol/L: 12.5518 
 
 Surface and Volume Properties
  Accessible surface: 563.813  Positive charged surface: 368.215  Negative charged surface: 195.598  Volume: 343.5
  Hydrophobic surface: 358.55  Hydrophilic surface: 205.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03960284
VITASM-ZINC04721475