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ACROSORGANICS-ZINC01685054

 MMsINC code: MMs00010890
Type: Neutral
Formula: C3H10N2
SMILES:   NC(CN)C
InChI:   InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.31453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.127 g/mol  logS: 0.69953  SlogP: -0.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179833  Sterimol/B1: 2.48238  Sterimol/B2: 2.73445  Sterimol/B3: 2.81577
  Sterimol/B4: 4.03936  Sterimol/L: 8.16353 
 
 Surface and Volume Properties
  Accessible surface: 251.566  Positive charged surface: 208.707  Negative charged surface: 42.8591  Volume: 87.25
  Hydrophobic surface: 113.384  Hydrophilic surface: 138.182
 
 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


MMs00010892
ACROSORGANICS-ZINC01685054


MMs00010891
ACROSORGANICS-ZINC01685054