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PUBCHEM-ZINC01081586

 MMsINC code: MMs02765980
Type: Neutral
Formula: C16H24N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N1CCC(CC1)C
InChI:   InChI=1/C16H24N6O4/c1-8-2-4-21(5-3-8)16-20-10-13(17)18-7-19-14(10)22(16)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H2,17,18,19)/t9-,11+,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.406 g/mol  logS: -2.7612  SlogP: -0.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105797  Sterimol/B1: 2.88024  Sterimol/B2: 4.10697  Sterimol/B3: 4.25838
  Sterimol/B4: 9.23129  Sterimol/L: 14.5762 
 
 Surface and Volume Properties
  Accessible surface: 592.297  Positive charged surface: 486.025  Negative charged surface: 106.273  Volume: 326.375
  Hydrophobic surface: 292.625  Hydrophilic surface: 299.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.