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PUBCHEM-ZINC06523346

 MMsINC code: MMs03781477
Type: Neutral
Formula: C10H12N2O3
SMILES:   O=C1NC(=O)N(C=C1C)\C=C\1/CC/1CO
InChI:   InChI=1/C10H12N2O3/c1-6-3-12(10(15)11-9(6)14)4-7-2-8(7)5-13/h3-4,8,13H,2,5H2,1H3,(H,11,14,15)/b7-4+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=34.1201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.19087  SlogP: 0.3381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444417  Sterimol/B1: 2.09812  Sterimol/B2: 2.6625  Sterimol/B3: 3.27896
  Sterimol/B4: 6.92883  Sterimol/L: 13.5423 
 
 Surface and Volume Properties
  Accessible surface: 414.994  Positive charged surface: 256.664  Negative charged surface: 158.33  Volume: 193.125
  Hydrophobic surface: 231.441  Hydrophilic surface: 183.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.