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PUBCHEM-ZINC05410735

 MMsINC code: MMs03260301
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C(NCCC#N)CO
InChI:   InChI=1/C6H10N2O3/c7-2-1-3-8-5(4-9)6(10)11/h5,8-9H,1,3-4H2,(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.58993  SlogP: -1.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118586  Sterimol/B1: 2.40894  Sterimol/B2: 3.2909  Sterimol/B3: 3.47454
  Sterimol/B4: 4.03415  Sterimol/L: 12.0445 
 
 Surface and Volume Properties
  Accessible surface: 355.326  Positive charged surface: 242.974  Negative charged surface: 112.352  Volume: 147.625
  Hydrophobic surface: 124.496  Hydrophilic surface: 230.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03260302
PUBCHEM-ZINC05410735