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NCID-ZINC05538507

 MMsINC code: MMs02470934
Type: Neutral
Formula: C20H24N8O3
SMILES:   O1C(CN=[N+]=[N-])C(O)CC1n1c2N=C(NC(=O)c2nc1)Nc1ccc(cc1)CCCC
InChI:   InChI=1/C20H24N8O3/c1-2-3-4-12-5-7-13(8-6-12)24-20-25-18-17(19(30)26-20)22-11-28(18)16-9-14(29)15(31-16)10-23-27-21/h5-8,11,14-16,29H,2-4,9-10H2,1H3,(H2,24,25,26,30)/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.465 g/mol  logS: -5.17608  SlogP: 3.12287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716025  Sterimol/B1: 3.52743  Sterimol/B2: 4.30548  Sterimol/B3: 5.28167
  Sterimol/B4: 9.08258  Sterimol/L: 17.6929 
 
 Surface and Volume Properties
  Accessible surface: 700.327  Positive charged surface: 442.463  Negative charged surface: 257.864  Volume: 386.125
  Hydrophobic surface: 406.87  Hydrophilic surface: 293.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.