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IBS-ZINC03983788

 MMsINC code: MMs01872600
Type: Neutral
Formula: C20H23N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CC(CC1)c1ccccc1
InChI:   InChI=1/C20H23N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,21,22,29)/t12-,13+,15+,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.434 g/mol  logS: -3.19842  SlogP: -0.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794238  Sterimol/B1: 3.06888  Sterimol/B2: 4.71465  Sterimol/B3: 5.48879
  Sterimol/B4: 6.55918  Sterimol/L: 17.6782 
 
 Surface and Volume Properties
  Accessible surface: 647.916  Positive charged surface: 454.795  Negative charged surface: 193.121  Volume: 368.25
  Hydrophobic surface: 378.506  Hydrophilic surface: 269.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01872601
IBS-ZINC03983788