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ASINEX-ZINC00182934

 MMsINC code: MMs00086861
Type: Ionized
Formula: C8H7N2O4-
SMILES:   O=C1NC(=O)NC(C)=C1\C=C\C(=O)[O-]
InChI:   InChI=1/C8H8N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H,1H3,(H,11,12)(H2,9,10,13,14)/p-1/b3-2+

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Potential Energy
Epot(MMFF94)=-8.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.154 g/mol  logS: -1.49091  SlogP: -1.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285258  Sterimol/B1: 1.97038  Sterimol/B2: 2.2574  Sterimol/B3: 2.46639
  Sterimol/B4: 6.57283  Sterimol/L: 12.3136 
 
 Surface and Volume Properties
  Accessible surface: 368.831  Positive charged surface: 181.359  Negative charged surface: 187.473  Volume: 163.75
  Hydrophobic surface: 112.357  Hydrophilic surface: 256.474
 
 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:


MMs00086860
ASINEX-ZINC00182934