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NCID-ZINC05104197

 MMsINC code: MMs02440539
Type: Neutral
Formula: C6H12N2O2
SMILES:   OC(=O)C1NCC(N)CC1
InChI:   InChI=1/C6H12N2O2/c7-4-1-2-5(6(9)10)8-3-4/h4-5,8H,1-3,7H2,(H,9,10)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.40294  SlogP: -0.8497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109763  Sterimol/B1: 2.3948  Sterimol/B2: 2.62078  Sterimol/B3: 3.12659
  Sterimol/B4: 4.85012  Sterimol/L: 10.8394 
 
 Surface and Volume Properties
  Accessible surface: 324.423  Positive charged surface: 245.37  Negative charged surface: 79.0532  Volume: 139
  Hydrophobic surface: 147.414  Hydrophilic surface: 177.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02440540
NCID-ZINC05104197