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PUBCHEM-ZINC06119101

 MMsINC code: MMs03548078
Type: Ionized
Formula: C7H8N3O3-
SMILES:   O=C1N=CC=C(N)N1CCC(=O)[O-]
InChI:   InChI=1/C7H9N3O3/c8-5-1-3-9-7(13)10(5)4-2-6(11)12/h1,3H,2,4,8H2,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=-23.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.159 g/mol  logS: -0.44614  SlogP: -1.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106956  Sterimol/B1: 2.97471  Sterimol/B2: 3.22283  Sterimol/B3: 3.22534
  Sterimol/B4: 5.44524  Sterimol/L: 11.0297 
 
 Surface and Volume Properties
  Accessible surface: 342.126  Positive charged surface: 204.503  Negative charged surface: 137.623  Volume: 154.625
  Hydrophobic surface: 125.996  Hydrophilic surface: 216.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03548077
PUBCHEM-ZINC06119101