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NCID-ZINC01729003

 MMsINC code: MMs02352220
Type: Neutral
Formula: C17H24N6O6
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)N(CCO)CCO
InChI:   InChI=1/C17H24N6O6/c1-17(2)28-10-11(15(26)22(3-5-24)4-6-25)27-16(12(10)29-17)23-8-21-9-13(18)19-7-20-14(9)23/h7-8,10-12,16,24-25H,3-6H2,1-2H3,(H2,18,19,20)/t10-,11+,12+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.415 g/mol  logS: -2.3763  SlogP: -1.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134868  Sterimol/B1: 2.09779  Sterimol/B2: 3.34905  Sterimol/B3: 4.92435
  Sterimol/B4: 8.44109  Sterimol/L: 16.012 
 
 Surface and Volume Properties
  Accessible surface: 623.022  Positive charged surface: 485.921  Negative charged surface: 137.101  Volume: 356.125
  Hydrophobic surface: 298.655  Hydrophilic surface: 324.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.