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ENAMINE-ZINC00393614

 MMsINC code: MMs01229739
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C(NC1CCCC1)N
InChI:   InChI=1/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5H,1-4H2,(H3,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.66624  SlogP: 0.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120039  Sterimol/B1: 2.64468  Sterimol/B2: 2.84628  Sterimol/B3: 3.06714
  Sterimol/B4: 4.28265  Sterimol/L: 10.2884 
 
 Surface and Volume Properties
  Accessible surface: 321.891  Positive charged surface: 243.78  Negative charged surface: 78.1109  Volume: 132.625
  Hydrophobic surface: 195.827  Hydrophilic surface: 126.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.