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ASINEX-ZINC00487880

 MMsINC code: MMs00137108
Type: Ionized
Formula: C7H8N3O3-
SMILES:   O=C1NC(=NC(C)=C1CC(=O)[O-])N
InChI:   InChI=1/C7H9N3O3/c1-3-4(2-5(11)12)6(13)10-7(8)9-3/h2H2,1H3,(H,11,12)(H3,8,9,10,13)/p-1

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Potential Energy
Epot(MMFF94)=-23.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.159 g/mol  logS: -1.06777  SlogP: -2.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877805  Sterimol/B1: 2.16392  Sterimol/B2: 2.7027  Sterimol/B3: 3.7679
  Sterimol/B4: 6.59049  Sterimol/L: 11.0608 
 
 Surface and Volume Properties
  Accessible surface: 354.679  Positive charged surface: 208.012  Negative charged surface: 146.668  Volume: 154.25
  Hydrophobic surface: 112.781  Hydrophilic surface: 241.898
 
 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:


MMs00137107
ASINEX-ZINC00487880