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NCID-ZINC01606562

 MMsINC code: MMs02258513
Type: Neutral
Formula: C12H9N3O5
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H9N3O5/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-6(2-4-7)11(18)19/h1-5H,(H,18,19)(H3,14,15,16,17,20)/b13-5+

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Potential Energy
Epot(MMFF94)=9.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.22 g/mol  logS: -2.30651  SlogP: 0.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218293  Sterimol/B1: 2.097  Sterimol/B2: 2.61526  Sterimol/B3: 3.28512
  Sterimol/B4: 5.551  Sterimol/L: 16.226 
 
 Surface and Volume Properties
  Accessible surface: 469.863  Positive charged surface: 276.914  Negative charged surface: 192.949  Volume: 225.5
  Hydrophobic surface: 168.159  Hydrophilic surface: 301.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02258514
NCID-ZINC01606562