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AURORAFEINCHEMIE-ZINC06664835

 MMsINC code: MMs00477611
Type: Neutral
Formula: C10H10N2O3
SMILES:   O=C1NC2=C(C=C1C(=O)N)C(=O)CCC2
InChI:   InChI=1/C10H10N2O3/c11-9(14)6-4-5-7(12-10(6)15)2-1-3-8(5)13/h4H,1-3H2,(H2,11,14)(H,12,15)

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Potential Energy
Epot(MMFF94)=21.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -1.73268  SlogP: -0.465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.033175  Sterimol/B1: 2.82554  Sterimol/B2: 3.01896  Sterimol/B3: 3.31498
  Sterimol/B4: 5.01184  Sterimol/L: 12.1205 
 
 Surface and Volume Properties
  Accessible surface: 372.61  Positive charged surface: 231.123  Negative charged surface: 141.487  Volume: 180
  Hydrophobic surface: 173.334  Hydrophilic surface: 199.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.