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ACROSORGANICS-ZINC00155418

 MMsINC code: MMs00005165
Type: Neutral
Formula: C5H10N2O
SMILES:   O=CN1CCNCC1
InChI:   InChI=1/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.148 g/mol  logS: 0.53082  SlogP: -0.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214  Sterimol/B1: 2.4361  Sterimol/B2: 2.56852  Sterimol/B3: 3.24037
  Sterimol/B4: 4.80637  Sterimol/L: 8.64084 
 
 Surface and Volume Properties
  Accessible surface: 286.996  Positive charged surface: 247.644  Negative charged surface: 39.352  Volume: 115.5
  Hydrophobic surface: 195.584  Hydrophilic surface: 91.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00005166
ACROSORGANICS-ZINC00155418