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PUBCHEM-ZINC06031273

 MMsINC code: MMs03503823
Type: Neutral
Formula: C6H12N2O2
SMILES:   O1CC(N(N=O)C(C1)C)C
InChI:   InChI=1/C6H12N2O2/c1-5-3-10-4-6(2)8(5)7-9/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: -0.73673  SlogP: 0.777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30934  Sterimol/B1: 3.07812  Sterimol/B2: 3.49239  Sterimol/B3: 3.7595
  Sterimol/B4: 4.13851  Sterimol/L: 9.13553 
 
 Surface and Volume Properties
  Accessible surface: 317.222  Positive charged surface: 213.642  Negative charged surface: 103.58  Volume: 139.125
  Hydrophobic surface: 266.79  Hydrophilic surface: 50.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.