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NCID-ZINC05125211

 MMsINC code: MMs02444319
Type: Neutral
Formula: C17H26N6O5
SMILES:   O1C(C(O)CO)C(CC(=O)N(C)C)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C17H26N6O5/c1-21(2)11(26)5-9-13(27)17(28-14(9)10(25)6-24)23-8-20-12-15(22(3)4)18-7-19-16(12)23/h7-10,13-14,17,24-25,27H,5-6H2,1-4H3/t9-,10+,13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.432 g/mol  logS: -1.19404  SlogP: -1.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149316  Sterimol/B1: 3.6928  Sterimol/B2: 5.27874  Sterimol/B3: 6.06753
  Sterimol/B4: 6.36794  Sterimol/L: 15.3851 
 
 Surface and Volume Properties
  Accessible surface: 640.656  Positive charged surface: 562.931  Negative charged surface: 77.7251  Volume: 360.375
  Hydrophobic surface: 446.649  Hydrophilic surface: 194.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.