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PUBCHEM-ZINC06382828

 MMsINC code: MMs03698151
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1N(CC(N)C(O)=O)C(=O)NC=C1
InChI:   InChI=1/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=8.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: 0.00574  SlogP: -1.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818017  Sterimol/B1: 2.70329  Sterimol/B2: 2.7631  Sterimol/B3: 3.34645
  Sterimol/B4: 5.1388  Sterimol/L: 11.8514 
 
 Surface and Volume Properties
  Accessible surface: 354.189  Positive charged surface: 201.667  Negative charged surface: 152.522  Volume: 165.125
  Hydrophobic surface: 127.368  Hydrophilic surface: 226.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.