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ENAMINE-ZINC03883560

 MMsINC code: MMs01526665
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C(N)C1NCCCC1
InChI:   InChI=1/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.39019  SlogP: -0.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151495  Sterimol/B1: 2.40599  Sterimol/B2: 2.68464  Sterimol/B3: 3.18199
  Sterimol/B4: 4.83956  Sterimol/L: 9.9749 
 
 Surface and Volume Properties
  Accessible surface: 306.829  Positive charged surface: 237.807  Negative charged surface: 69.0225  Volume: 131.25
  Hydrophobic surface: 182.21  Hydrophilic surface: 124.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01526666
ENAMINE-ZINC03883560