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PUBCHEM-ZINC01106666

 MMsINC code: MMs02771426
Type: Ionized
Formula: C6H8N3O4-
SMILES:   O=C1NCCN1C(=O)NCC(=O)[O-]
InChI:   InChI=1/C6H9N3O4/c10-4(11)3-8-6(13)9-2-1-7-5(9)12/h1-3H2,(H,7,12)(H,8,13)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-7.48362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.147 g/mol  logS: -0.132  SlogP: -2.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330578  Sterimol/B1: 2.37607  Sterimol/B2: 2.37749  Sterimol/B3: 2.67968
  Sterimol/B4: 5.21872  Sterimol/L: 12.1674 
 
 Surface and Volume Properties
  Accessible surface: 361.073  Positive charged surface: 228.941  Negative charged surface: 132.132  Volume: 151.125
  Hydrophobic surface: 139.006  Hydrophilic surface: 222.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02771425
PUBCHEM-ZINC01106666