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NCID-ZINC01704323

 MMsINC code: MMs02333151
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C[N+]([O-])(CCC#N)C
InChI:   InChI=1/C6H10N2O3/c1-8(11,4-2-3-7)5-6(9)10/h2,4-5H2,1H3,(H,9,10)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=38.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: -0.07685  SlogP: -0.070916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109825  Sterimol/B1: 2.08363  Sterimol/B2: 2.56199  Sterimol/B3: 3.95374
  Sterimol/B4: 4.59243  Sterimol/L: 12.3323 
 
 Surface and Volume Properties
  Accessible surface: 337.863  Positive charged surface: 223.77  Negative charged surface: 114.093  Volume: 146.125
  Hydrophobic surface: 145.153  Hydrophilic surface: 192.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02333152
NCID-ZINC01704323