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NCID-ZINC05493245

 MMsINC code: MMs02466675
Type: Ionized
Formula: C18H17N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)CC(=O)c1ccccc1
InChI:   InChI=1/C18H17N4O5/c23-7-13-15(25)16(26)18(27-13)22-9-21-14-11(19-8-20-17(14)22)6-12(24)10-4-2-1-3-5-10/h1-5,8-9,13,15-16,18,23,25H,6-7H2/q-1/t13-,15+,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.357 g/mol  logS: -3.28926  SlogP: 0.39687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748827  Sterimol/B1: 2.27631  Sterimol/B2: 4.24709  Sterimol/B3: 4.80523
  Sterimol/B4: 7.54613  Sterimol/L: 17.9818 
 
 Surface and Volume Properties
  Accessible surface: 608.724  Positive charged surface: 381.43  Negative charged surface: 227.293  Volume: 327.125
  Hydrophobic surface: 393.539  Hydrophilic surface: 215.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  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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Parent related molecule:


MMs02466674
NCID-ZINC05493245