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PUBCHEM-ZINC05716614

 MMsINC code: MMs03357004
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)C(N(N=O)C)CC(C)C
InChI:   InChI=1/C7H14N2O3/c1-5(2)4-6(7(10)11)9(3)8-12/h5-6H,4H2,1-3H3,(H,10,11)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -1.34609  SlogP: 1.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318515  Sterimol/B1: 2.04675  Sterimol/B2: 3.77648  Sterimol/B3: 5.07451
  Sterimol/B4: 5.18668  Sterimol/L: 9.64781 
 
 Surface and Volume Properties
  Accessible surface: 369.711  Positive charged surface: 231.08  Negative charged surface: 138.631  Volume: 168.625
  Hydrophobic surface: 239.628  Hydrophilic surface: 130.083
 
 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


MMs03357005
PUBCHEM-ZINC05716614