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ASINEX-ZINC00182957

 MMsINC code: MMs00086874
Type: Ionized
Formula: C7H7N2O4-
SMILES:   O=C1NC(=O)NC(C)=C1CC(=O)[O-]
InChI:   InChI=1/C7H8N2O4/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-17.9522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.143 g/mol  logS: -0.86701  SlogP: -1.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121417  Sterimol/B1: 2.02498  Sterimol/B2: 2.66511  Sterimol/B3: 3.74987
  Sterimol/B4: 6.63791  Sterimol/L: 10.9683 
 
 Surface and Volume Properties
  Accessible surface: 344.915  Positive charged surface: 171.936  Negative charged surface: 172.98  Volume: 150.75
  Hydrophobic surface: 111.349  Hydrophilic surface: 233.566
 
 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:


MMs00086873
ASINEX-ZINC00182957