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ENAMINE-ZINC03394329

 MMsINC code: MMs01415772
Type: Neutral
Formula: C8H16N4O4
SMILES:   OC(=O)C(NC(=O)N)CCCCNC(=O)N
InChI:   InChI=1/C8H16N4O4/c9-7(15)11-4-2-1-3-5(6(13)14)12-8(10)16/h5H,1-4H2,(H,13,14)(H3,9,11,15)(H3,10,12,16)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.24 g/mol  logS: -0.43125  SlogP: -1.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438333  Sterimol/B1: 2.75075  Sterimol/B2: 3.06309  Sterimol/B3: 4.66497
  Sterimol/B4: 4.79016  Sterimol/L: 14.3499 
 
 Surface and Volume Properties
  Accessible surface: 461.223  Positive charged surface: 326.848  Negative charged surface: 134.375  Volume: 210.375
  Hydrophobic surface: 126.78  Hydrophilic surface: 334.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs01415773
ENAMINE-ZINC03394329