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NCID-ZINC01558487

 MMsINC code: MMs02221470
Type: Neutral
Formula: C3H8N2
SMILES:   NC1CC1N
InChI:   InChI=1/C3H8N2/c4-2-1-3(2)5/h2-3H,1,4-5H2/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=8.83416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.111 g/mol  logS: 0.67613  SlogP: -0.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262012  Sterimol/B1: 2.06777  Sterimol/B2: 2.98589  Sterimol/B3: 2.9944
  Sterimol/B4: 3.73119  Sterimol/L: 7.87091 
 
 Surface and Volume Properties
  Accessible surface: 243.394  Positive charged surface: 190.407  Negative charged surface: 52.987  Volume: 84.125
  Hydrophobic surface: 91.8816  Hydrophilic surface: 151.5124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02221471
NCID-ZINC01558487