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NCID-ZINC04771922

 MMsINC code: MMs02402915
Type: Ionized
Formula: C7H8N3O3-
SMILES:   O=C1NC(=NC(=C1)C)NCC(=O)[O-]
InChI:   InChI=1/C7H9N3O3/c1-4-2-5(11)10-7(9-4)8-3-6(12)13/h2H,3H2,1H3,(H,12,13)(H2,8,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-12.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.159 g/mol  logS: -1.07027  SlogP: -2.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226011  Sterimol/B1: 2.08361  Sterimol/B2: 2.38014  Sterimol/B3: 2.38124
  Sterimol/B4: 6.52686  Sterimol/L: 11.8219 
 
 Surface and Volume Properties
  Accessible surface: 365.68  Positive charged surface: 212.267  Negative charged surface: 153.414  Volume: 155.75
  Hydrophobic surface: 169.916  Hydrophilic surface: 195.764
 
 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:


MMs02402914
NCID-ZINC04771922