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VITASM-ZINC04678732

 MMsINC code: MMs03955548
Type: Neutral
Formula: C20H17N3O6
SMILES:   O(C)c1ccc(N2C(=O)C(\C=N\Cc3ccc(cc3)C(O)=O)=C(O)NC2=O)cc1
InChI:   InChI=1/C20H17N3O6/c1-29-15-8-6-14(7-9-15)23-18(25)16(17(24)22-20(23)28)11-21-10-12-2-4-13(5-3-12)19(26)27/h2-9,11,24H,10H2,1H3,(H,22,28)(H,26,27)/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.371 g/mol  logS: -4.0188  SlogP: 2.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582395  Sterimol/B1: 2.80043  Sterimol/B2: 3.96307  Sterimol/B3: 4.13462
  Sterimol/B4: 6.68219  Sterimol/L: 20.2377 
 
 Surface and Volume Properties
  Accessible surface: 662.746  Positive charged surface: 430.487  Negative charged surface: 232.259  Volume: 351
  Hydrophobic surface: 401.52  Hydrophilic surface: 261.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03955549
VITASM-ZINC04678732