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MAYBRIDGE-ZINC04301661

 MMsINC code: MMs02164393
Type: Tautomer
Formula: C8H16N4+2
SMILES:   [nH+]1ccn(c1)CCCNC(=[NH2+])C
InChI:   InChI=1/C8H14N4/c1-8(9)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.244 g/mol  logS: -0.41679  SlogP: -1.2742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647444  Sterimol/B1: 2.32611  Sterimol/B2: 3.09068  Sterimol/B3: 3.76221
  Sterimol/B4: 4.44597  Sterimol/L: 13.7378 
 
 Surface and Volume Properties
  Accessible surface: 415.968  Positive charged surface: 377.021  Negative charged surface: 38.9476  Volume: 183
  Hydrophobic surface: 225.288  Hydrophilic surface: 190.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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:


MMs02164392
MAYBRIDGE-ZINC04301661