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NCID-ZINC00434271

 MMsINC code: MMs02217062
Type: Neutral
Formula: C7H6N2O4
SMILES:   O=C1NC(=O)NC=C1\C=C\C(O)=O
InChI:   InChI=1/C7H6N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-3H,(H,10,11)(H2,8,9,12,13)/b2-1+

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Potential Energy
Epot(MMFF94)=2.76383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -0.9243  SlogP: -0.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00075265  Sterimol/B1: 2.097  Sterimol/B2: 2.19786  Sterimol/B3: 2.53265
  Sterimol/B4: 5.01707  Sterimol/L: 12.4638 
 
 Surface and Volume Properties
  Accessible surface: 338.709  Positive charged surface: 176.052  Negative charged surface: 162.657  Volume: 145.75
  Hydrophobic surface: 90.1272  Hydrophilic surface: 248.5818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02217063
NCID-ZINC00434271