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MAYBRIDGE-ZINC00146167

 MMsINC code: MMs02140642
Type: Neutral
Formula: C14H11N3O6
SMILES:   O(C)c1cc(ccc1NC(=O)c1nccnc1C(O)=O)C(O)=O
InChI:   InChI=1/C14H11N3O6/c1-23-9-6-7(13(19)20)2-3-8(9)17-12(18)10-11(14(21)22)16-5-4-15-10/h2-6H,1H3,(H,17,18)(H,19,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.257 g/mol  logS: -1.13361  SlogP: 1.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1164  Sterimol/B1: 2.44471  Sterimol/B2: 3.50319  Sterimol/B3: 5.59509
  Sterimol/B4: 7.38826  Sterimol/L: 15.6784 
 
 Surface and Volume Properties
  Accessible surface: 527.37  Positive charged surface: 355.316  Negative charged surface: 172.054  Volume: 263.125
  Hydrophobic surface: 271.663  Hydrophilic surface: 255.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs02140643
MAYBRIDGE-ZINC00146167