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ALFAAESAR-ZINC02169795

 MMsINC code: MMs00022853
Type: Neutral
Formula: C8H16N4O3
SMILES:   OC(=O)C(NC(=O)C)CCCNC(N)=N
InChI:   InChI=1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.4249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.241 g/mol  logS: -0.49039  SlogP: -1.16103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561002  Sterimol/B1: 2.1182  Sterimol/B2: 2.45188  Sterimol/B3: 3.48569
  Sterimol/B4: 7.63967  Sterimol/L: 13.202 
 
 Surface and Volume Properties
  Accessible surface: 447.814  Positive charged surface: 306.219  Negative charged surface: 141.596  Volume: 203.875
  Hydrophobic surface: 171.375  Hydrophilic surface: 276.439
 
 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: no related molecules available.