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NCID-ZINC01730159

 MMsINC code: MMs02353173
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C1NC(CC(N1)C)C
InChI:   InChI=1/C6H12N2O/c1-4-3-5(2)8-6(9)7-4/h4-5H,3H2,1-2H3,(H2,7,8,9)/t4-,5+

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Potential Energy
Epot(MMFF94)=-22.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.60936  SlogP: 0.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128801  Sterimol/B1: 2.56969  Sterimol/B2: 2.61129  Sterimol/B3: 3.18309
  Sterimol/B4: 5.59464  Sterimol/L: 9.7358 
 
 Surface and Volume Properties
  Accessible surface: 312.407  Positive charged surface: 229.337  Negative charged surface: 83.0695  Volume: 131
  Hydrophobic surface: 173.324  Hydrophilic surface: 139.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.