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NCID-ZINC05545991

 MMsINC code: MMs02473879
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1C(CO)C(O)CC1n1c2c(cc1)C(=O)NC=C2
InChI:   InChI=1/C12H14N2O4/c15-6-10-9(16)5-11(18-10)14-4-2-7-8(14)1-3-13-12(7)17/h1-4,9-11,15-16H,5-6H2,(H,13,17)/t9-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=71.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -0.38503  SlogP: -0.0616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929064  Sterimol/B1: 2.55464  Sterimol/B2: 2.87064  Sterimol/B3: 4.55044
  Sterimol/B4: 5.9031  Sterimol/L: 13.4251 
 
 Surface and Volume Properties
  Accessible surface: 449.577  Positive charged surface: 288.239  Negative charged surface: 161.338  Volume: 224.5
  Hydrophobic surface: 255.551  Hydrophilic surface: 194.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.