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BACHEM-ZINC02508267

 MMsINC code: MMs00483232
Type: Neutral
Formula: C4H10N2O
SMILES:   O=C(N)C(N)CC
InChI:   InChI=1/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.137 g/mol  logS: -0.08944  SlogP: -0.791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163709  Sterimol/B1: 2.34257  Sterimol/B2: 2.8605  Sterimol/B3: 3.03776
  Sterimol/B4: 4.38578  Sterimol/L: 8.81817 
 
 Surface and Volume Properties
  Accessible surface: 275.906  Positive charged surface: 193.722  Negative charged surface: 82.1838  Volume: 107.375
  Hydrophobic surface: 99.8822  Hydrophilic surface: 176.0238
 
 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


MMs00483233
BACHEM-ZINC02508267