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NCID-ZINC01584954

 MMsINC code: MMs02241478
Type: Neutral
Formula: C12H11N3O4
SMILES:   O(C(=O)C)c1nnc(OC(=O)C)n1-c1ccccc1
InChI:   InChI=1/C12H11N3O4/c1-8(16)18-11-13-14-12(19-9(2)17)15(11)10-6-4-3-5-7-10/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=88.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.237 g/mol  logS: -3.61177  SlogP: 1.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856401  Sterimol/B1: 3.20076  Sterimol/B2: 3.25372  Sterimol/B3: 3.57418
  Sterimol/B4: 7.80547  Sterimol/L: 13.6225 
 
 Surface and Volume Properties
  Accessible surface: 489.884  Positive charged surface: 271.365  Negative charged surface: 218.519  Volume: 229.875
  Hydrophobic surface: 361.149  Hydrophilic surface: 128.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.