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PUBCHEM-ZINC06072018

 MMsINC code: MMs03524887
Type: Neutral
Formula: C10H14N2O3
SMILES:   O1C(CCC1N1C=C(C)C(=O)NC1=O)C
InChI:   InChI=1/C10H14N2O3/c1-6-5-12(10(14)11-9(6)13)8-4-3-7(2)15-8/h5,7-8H,3-4H2,1-2H3,(H,11,13,14)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.05627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -1.22697  SlogP: 0.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830769  Sterimol/B1: 2.19079  Sterimol/B2: 3.14474  Sterimol/B3: 3.38213
  Sterimol/B4: 6.75231  Sterimol/L: 11.4399 
 
 Surface and Volume Properties
  Accessible surface: 401.682  Positive charged surface: 265.067  Negative charged surface: 136.614  Volume: 193
  Hydrophobic surface: 257.672  Hydrophilic surface: 144.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.