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PUBCHEM-ZINC05962957

 MMsINC code: MMs03463284
Type: Neutral
Formula: C6H15N3O
SMILES:   O=C(NNC(C)C)C(N)C
InChI:   InChI=1/C6H15N3O/c1-4(2)8-9-6(10)5(3)7/h4-5,8H,7H2,1-3H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.206 g/mol  logS: -0.13339  SlogP: -0.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107536  Sterimol/B1: 2.46032  Sterimol/B2: 3.07049  Sterimol/B3: 3.23346
  Sterimol/B4: 4.26732  Sterimol/L: 11.3641 
 
 Surface and Volume Properties
  Accessible surface: 368.944  Positive charged surface: 261.563  Negative charged surface: 107.381  Volume: 156.5
  Hydrophobic surface: 188.465  Hydrophilic surface: 180.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03463285
PUBCHEM-ZINC05962957