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IBS-ZINC01827277

 MMsINC code: MMs01777722
Type: Neutral
Formula: C10H9N3O4
SMILES:   OC(=O)\C=C\C(=O)NNC(=O)c1ncccc1
InChI:   InChI=1/C10H9N3O4/c14-8(4-5-9(15)16)12-13-10(17)7-3-1-2-6-11-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/b5-4+

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Potential Energy
Epot(MMFF94)=44.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.199 g/mol  logS: -1.21194  SlogP: -0.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.48067e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09876  Sterimol/B3: 3.19728
  Sterimol/B4: 4.73248  Sterimol/L: 16.8143 
 
 Surface and Volume Properties
  Accessible surface: 450.739  Positive charged surface: 247.884  Negative charged surface: 202.855  Volume: 204.875
  Hydrophobic surface: 227.047  Hydrophilic surface: 223.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01777723
IBS-ZINC01827277