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PUBCHEM-ZINC05975480

 MMsINC code: MMs03470975
Type: Neutral
Formula: C6H16N4O
SMILES:   OCC(N)CCCN=C(N)N
InChI:   InChI=1/C6H16N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,11H,1-4,7H2,(H4,8,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.221 g/mol  logS: 0.19656  SlogP: -1.6404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878543  Sterimol/B1: 2.51616  Sterimol/B2: 3.29859  Sterimol/B3: 3.33873
  Sterimol/B4: 3.75715  Sterimol/L: 13.5341 
 
 Surface and Volume Properties
  Accessible surface: 390.081  Positive charged surface: 323.529  Negative charged surface: 66.5517  Volume: 164.5
  Hydrophobic surface: 145.17  Hydrophilic surface: 244.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03470976
PUBCHEM-ZINC05975480