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NCID-ZINC01698300

MMsINC code: MMs02328651

Type: Tautomer
Formula: C4H8N2
SMILES:   N1CCCN=C1
InChI:   InChI=1/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)

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Potential Energy
Epot(MMFF94)=-4.62669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: -0.10477  SlogP: 0.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232166  Sterimol/B1: 2.56635  Sterimol/B2: 3.0711  Sterimol/B3: 3.23249
  Sterimol/B4: 4.08243  Sterimol/L: 7.01432 
 
 Surface and Volume Properties
  Accessible surface: 249.68  Positive charged surface: 223.038  Negative charged surface: 26.6412  Volume: 92
  Hydrophobic surface: 162.706  Hydrophilic surface: 86.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02328650
NCID-ZINC01698300