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NCID-ZINC01577751

 MMsINC code: MMs02235938
Type: Tautomer
Formula: C4H16N4+4
SMILES:   [NH3+]C1C([NH3+])C([NH3+])C1[NH3+]
InChI:   InChI=1/C4H12N4/c5-1-2(6)4(8)3(1)7/h1-4H,5-8H2/p+4/t1-,2-,3-,4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.2 g/mol  logS: 1.59274  SlogP: -5.558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253778  Sterimol/B1: 2.66552  Sterimol/B2: 2.82405  Sterimol/B3: 3.42036
  Sterimol/B4: 4.72305  Sterimol/L: 8.13376 
 
 Surface and Volume Properties
  Accessible surface: 319.148  Positive charged surface: 256.269  Negative charged surface: 1.17676  Volume: 132
  Hydrophobic surface: 61.7023  Hydrophilic surface: 257.4457
 
 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:


MMs02235937
NCID-ZINC01577751