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NCID-ZINC04758756

 MMsINC code: MMs02400936
Type: Neutral
Formula: C18H14N4O8
SMILES:   O1C=2C(=Nc3c1cccc3C(=O)NCC(O)=O)C(C(=O)NCC(O)=O)=C(N)C(=O)C=
2
InChI:   InChI=1/C18H14N4O8/c19-14-8(23)4-10-16(13(14)18(29)21-6-12(26)27)22-15-7(2-1-3-9(15)30-10)17(28)20-5-11(24)25/h1-4H,5-6,19H2,(H,20,28)(H,21,29)(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=112.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.33 g/mol  logS: -3.99421  SlogP: -1.1539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498842  Sterimol/B1: 2.84496  Sterimol/B2: 3.35451  Sterimol/B3: 4.23854
  Sterimol/B4: 11.2067  Sterimol/L: 15.75 
 
 Surface and Volume Properties
  Accessible surface: 641.848  Positive charged surface: 384.346  Negative charged surface: 257.503  Volume: 337.375
  Hydrophobic surface: 264.938  Hydrophilic surface: 376.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02400937
NCID-ZINC04758756