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IBS-ZINC01646901

 MMsINC code: MMs01771643
Type: Neutral
Formula: C18H22N6O6
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCNC(C(O)c1ccc([N+](=O)[O-])cc1)CO)
C
InChI:   InChI=1/C18H22N6O6/c1-21-16-14(17(27)22(2)18(21)28)23(10-20-16)8-7-19-13(9-25)15(26)11-3-5-12(6-4-11)24(29)30/h3-6,10,13,15,19,25-26H,7-9H2,1-2H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.41 g/mol  logS: -2.60832  SlogP: 0.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966692  Sterimol/B1: 3.07642  Sterimol/B2: 4.47586  Sterimol/B3: 5.39729
  Sterimol/B4: 7.81087  Sterimol/L: 15.1835 
 
 Surface and Volume Properties
  Accessible surface: 650.319  Positive charged surface: 450.825  Negative charged surface: 199.493  Volume: 367
  Hydrophobic surface: 404.904  Hydrophilic surface: 245.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.