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PUBCHEM-ZINC05113939

 MMsINC code: MMs03202027
Type: Neutral
Formula: C6H15N3O
SMILES:   O=C(N)CC(N)CCCN
InChI:   InChI=1/C6H15N3O/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.241304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.206 g/mol  logS: 0.46272  SlogP: -1.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625288  Sterimol/B1: 2.56432  Sterimol/B2: 3.16285  Sterimol/B3: 3.27185
  Sterimol/B4: 3.28167  Sterimol/L: 12.8914 
 
 Surface and Volume Properties
  Accessible surface: 359.231  Positive charged surface: 289.13  Negative charged surface: 70.1009  Volume: 150.25
  Hydrophobic surface: 147.551  Hydrophilic surface: 211.68
 
 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


MMs03202028
PUBCHEM-ZINC05113939