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PUBCHEM-ZINC01547029

 MMsINC code: MMs02814178
Type: Neutral
Formula: C9H10N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C=C=CCO
InChI:   InChI=1/C9H10N2O3/c1-7-6-11(4-2-3-5-12)9(14)10-8(7)13/h3-4,6,12H,5H2,1H3,(H,10,13,14)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=17.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -0.28099  SlogP: 0.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441632  Sterimol/B1: 2.55021  Sterimol/B2: 3.43534  Sterimol/B3: 3.52201
  Sterimol/B4: 4.47416  Sterimol/L: 12.4697 
 
 Surface and Volume Properties
  Accessible surface: 394.662  Positive charged surface: 262.631  Negative charged surface: 132.031  Volume: 176.375
  Hydrophobic surface: 218.286  Hydrophilic surface: 176.376
 
 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.