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ACROSORGANICS-ZINC02041076

MMsINC code: MMs00012726

Type: Neutral
Formula: C3H10N2
SMILES:   N(CCN)C
InChI:   InChI=1/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.18276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.127 g/mol  logS: 0.95116  SlogP: -0.8355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853448  Sterimol/B1: 2.54887  Sterimol/B2: 2.60425  Sterimol/B3: 2.73858
  Sterimol/B4: 3.03083  Sterimol/L: 9.34338 
 
 Surface and Volume Properties
  Accessible surface: 260.805  Positive charged surface: 238.655  Negative charged surface: 22.1499  Volume: 90.75
  Hydrophobic surface: 165.852  Hydrophilic surface: 94.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00012728
ACROSORGANICS-ZINC02041076


MMs00012727
ACROSORGANICS-ZINC02041076