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PUBCHEM-ZINC06116400

 MMsINC code: MMs03545350
Type: Neutral
Formula: C18H21N5O5
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(OC(CO)c3ccccc3)c2nc1)N
InChI:   InChI=1/C18H21N5O5/c19-18-21-16-15(20-9-23(16)14-6-11(26)13(8-25)27-14)17(22-18)28-12(7-24)10-4-2-1-3-5-10/h1-5,9,11-14,24-26H,6-8H2,(H2,19,21,22)/t11-,12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.396 g/mol  logS: -3.58447  SlogP: 0.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770605  Sterimol/B1: 2.96399  Sterimol/B2: 3.01337  Sterimol/B3: 6.0596
  Sterimol/B4: 8.22655  Sterimol/L: 17.6612 
 
 Surface and Volume Properties
  Accessible surface: 663.945  Positive charged surface: 482.768  Negative charged surface: 181.177  Volume: 346.75
  Hydrophobic surface: 383.018  Hydrophilic surface: 280.927
 
 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.