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BACHEM-ZINC02530795

 MMsINC code: MMs00483496
Type: Ionized
Formula: C9H22N4O2+2
SMILES:   O=C(N)C(NC(=O)C([NH3+])CCCC[NH3+])C
InChI:   InChI=1/C9H20N4O2/c1-6(8(12)14)13-9(15)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H2,12,14)(H,13,15)/p+2/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.301 g/mol  logS: -0.30813  SlogP: -3.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052783  Sterimol/B1: 2.56291  Sterimol/B2: 3.56265  Sterimol/B3: 4.77673
  Sterimol/B4: 5.22342  Sterimol/L: 14.256 
 
 Surface and Volume Properties
  Accessible surface: 484.883  Positive charged surface: 396.636  Negative charged surface: 88.2472  Volume: 225
  Hydrophobic surface: 190.309  Hydrophilic surface: 294.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00483495
BACHEM-ZINC02530795