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NCID-ZINC01688175

 MMsINC code: MMs02320768
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=CN(CCN(C=O)C)C
InChI:   InChI=1/C6H12N2O2/c1-7(5-9)3-4-8(2)6-10/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.48374  SlogP: -0.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883304  Sterimol/B1: 2.24428  Sterimol/B2: 2.69388  Sterimol/B3: 2.70666
  Sterimol/B4: 4.85697  Sterimol/L: 10.818 
 
 Surface and Volume Properties
  Accessible surface: 345.155  Positive charged surface: 281.659  Negative charged surface: 63.4956  Volume: 148.75
  Hydrophobic surface: 228.129  Hydrophilic surface: 117.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.