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NCID-ZINC01857612

 MMsINC code: MMs02372593
Type: Neutral
Formula: C7H10N2O3
SMILES:   O(C(=O)C(N)CC(=O)N)CC#C
InChI:   InChI=1/C7H10N2O3/c1-2-3-12-7(11)5(8)4-6(9)10/h1,5H,3-4,8H2,(H2,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: -0.7692  SlogP: -1.63449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712151  Sterimol/B1: 2.21585  Sterimol/B2: 2.58098  Sterimol/B3: 3.3767
  Sterimol/B4: 5.46178  Sterimol/L: 12.5929 
 
 Surface and Volume Properties
  Accessible surface: 385.297  Positive charged surface: 218.967  Negative charged surface: 166.329  Volume: 158.5
  Hydrophobic surface: 167.754  Hydrophilic surface: 217.543
 
 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.