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ASINEX-ZINC00177075

 MMsINC code: MMs00085248
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1NC(=O)N(C=C1)CCC(OCC)=O
InChI:   InChI=1/C9H12N2O4/c1-2-15-8(13)4-6-11-5-3-7(12)10-9(11)14/h3,5H,2,4,6H2,1H3,(H,10,12,14)

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Potential Energy
Epot(MMFF94)=-16.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.92436  SlogP: 0.0051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595578  Sterimol/B1: 2.11854  Sterimol/B2: 3.60366  Sterimol/B3: 3.97606
  Sterimol/B4: 4.2105  Sterimol/L: 15.0741 
 
 Surface and Volume Properties
  Accessible surface: 424.041  Positive charged surface: 267.225  Negative charged surface: 156.816  Volume: 190.75
  Hydrophobic surface: 239.951  Hydrophilic surface: 184.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.