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BACHEM-ZINC02020171

 MMsINC code: MMs00482662
Type: Ionized
Formula: C6H17N5O+2
SMILES:   O=C(N)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-47.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.236 g/mol  logS: -0.23576  SlogP: -4.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530112  Sterimol/B1: 2.61728  Sterimol/B2: 3.02597  Sterimol/B3: 3.23459
  Sterimol/B4: 3.98345  Sterimol/L: 13.3724 
 
 Surface and Volume Properties
  Accessible surface: 408.119  Positive charged surface: 342.847  Negative charged surface: 65.2726  Volume: 176.875
  Hydrophobic surface: 97.0439  Hydrophilic surface: 311.0751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00482661
BACHEM-ZINC02020171