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NCID-ZINC04900953

 MMsINC code: MMs02415313
Type: Neutral
Formula: C5H12N2O
SMILES:   OC1CCCN(N)C1
InChI:   InChI=1/C5H12N2O/c6-7-3-1-2-5(8)4-7/h5,8H,1-4,6H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.164 g/mol  logS: 0.31275  SlogP: -0.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176931  Sterimol/B1: 2.49656  Sterimol/B2: 2.58123  Sterimol/B3: 3.07646
  Sterimol/B4: 5.38862  Sterimol/L: 8.59203 
 
 Surface and Volume Properties
  Accessible surface: 296.362  Positive charged surface: 243.063  Negative charged surface: 53.2989  Volume: 120.625
  Hydrophobic surface: 178.479  Hydrophilic surface: 117.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.