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ASINEX-ZINC03159001

 MMsINC code: MMs00287334
Type: Neutral
Formula: C11H11N3O4
SMILES:   OC(=O)\C=C\C(=O)NNC(=O)Nc1ccccc1
InChI:   InChI=1/C11H11N3O4/c15-9(6-7-10(16)17)13-14-11(18)12-8-4-2-1-3-5-8/h1-7H,(H,13,15)(H,16,17)(H2,12,14,18)/b7-6+

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Potential Energy
Epot(MMFF94)=38.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.226 g/mol  logS: -2.21434  SlogP: 0.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126134  Sterimol/B1: 2.51934  Sterimol/B2: 2.78041  Sterimol/B3: 3.37979
  Sterimol/B4: 4.70362  Sterimol/L: 17.1185 
 
 Surface and Volume Properties
  Accessible surface: 472.264  Positive charged surface: 250.59  Negative charged surface: 221.674  Volume: 219.375
  Hydrophobic surface: 244.757  Hydrophilic surface: 227.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00287335
ASINEX-ZINC03159001