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NCID-ZINC05327819

 MMsINC code: MMs02451146
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=C1NC(=O)NC=C1\C=C/C(OCC)=O
InChI:   InChI=1/C9H10N2O4/c1-2-15-7(12)4-3-6-5-10-9(14)11-8(6)13/h3-5H,2H2,1H3,(H2,10,11,13,14)/b4-3-

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Potential Energy
Epot(MMFF94)=16.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.66384  SlogP: -0.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107941  Sterimol/B1: 2.94964  Sterimol/B2: 3.53799  Sterimol/B3: 4.12288
  Sterimol/B4: 5.0932  Sterimol/L: 12.139 
 
 Surface and Volume Properties
  Accessible surface: 407.229  Positive charged surface: 257.084  Negative charged surface: 150.145  Volume: 182.375
  Hydrophobic surface: 217.385  Hydrophilic surface: 189.844
 
 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.