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PUBCHEM-ZINC05131712

 MMsINC code: MMs03206584
Type: Neutral
Formula: C7H11N3O4
SMILES:   OC(=O)C(N)CNC(=O)\C=C\C(=O)N
InChI:   InChI=1/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=14.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: -0.23469  SlogP: -2.444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0303426  Sterimol/B1: 2.76937  Sterimol/B2: 2.82674  Sterimol/B3: 2.89645
  Sterimol/B4: 4.1926  Sterimol/L: 14.6067 
 
 Surface and Volume Properties
  Accessible surface: 410.925  Positive charged surface: 248.694  Negative charged surface: 162.231  Volume: 174.625
  Hydrophobic surface: 104.505  Hydrophilic surface: 306.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.