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CHEMBLOCK-ZINC04342580

 MMsINC code: MMs00547485
Type: Neutral
Formula: C5H10N2O
SMILES:   O=C1NCCCC1N
InChI:   InChI=1/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=19.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.148 g/mol  logS: -0.00685  SlogP: -0.7763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162051  Sterimol/B1: 2.57085  Sterimol/B2: 2.5901  Sterimol/B3: 3.15733
  Sterimol/B4: 5.06809  Sterimol/L: 8.62077 
 
 Surface and Volume Properties
  Accessible surface: 281.772  Positive charged surface: 221.06  Negative charged surface: 60.7111  Volume: 112.625
  Hydrophobic surface: 151.817  Hydrophilic surface: 129.955
 
 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


MMs00547486
CHEMBLOCK-ZINC04342580