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NCID-ZINC01742622

 MMsINC code: MMs02359843
Type: Neutral
Formula: C8H8N2O3
SMILES:   O=C1NC(=O)NC=C1\C=C\C(=O)C
InChI:   InChI=1/C8H8N2O3/c1-5(11)2-3-6-4-9-8(13)10-7(6)12/h2-4H,1H3,(H2,9,10,12,13)/b3-2+

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Potential Energy
Epot(MMFF94)=13.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -1.26717  SlogP: -0.1451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00966699  Sterimol/B1: 2.04618  Sterimol/B2: 2.49767  Sterimol/B3: 3.24543
  Sterimol/B4: 4.28519  Sterimol/L: 12.6589 
 
 Surface and Volume Properties
  Accessible surface: 358.727  Positive charged surface: 191.715  Negative charged surface: 167.012  Volume: 158.125
  Hydrophobic surface: 170.93  Hydrophilic surface: 187.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.