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IBS-ZINC02102505

 MMsINC code: MMs01785370
Type: Neutral
Formula: C16H24N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N1CCCCCC1
InChI:   InChI=1/C16H24N6O4/c17-13-10-14(19-8-18-13)22(15-12(25)11(24)9(7-23)26-15)16(20-10)21-5-3-1-2-4-6-21/h8-9,11-12,15,23-25H,1-7H2,(H2,17,18,19)/t9-,11-,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.406 g/mol  logS: -2.44775  SlogP: -0.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133421  Sterimol/B1: 3.89835  Sterimol/B2: 3.91324  Sterimol/B3: 4.44479
  Sterimol/B4: 8.5419  Sterimol/L: 13.6088 
 
 Surface and Volume Properties
  Accessible surface: 575.701  Positive charged surface: 472.583  Negative charged surface: 103.117  Volume: 327.25
  Hydrophobic surface: 292.242  Hydrophilic surface: 283.459
 
 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


MMs01785371
IBS-ZINC02102505