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NCID-ZINC05849600

 MMsINC code: MMs02507517
Type: Ionized
Formula: C19H20N5O6-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1nc(nc1-c1nccnc1)-c1cc(OC)ccc1
InChI:   InChI=1/C19H20N5O6/c1-29-11-4-2-3-10(7-11)17-22-18(12-8-20-5-6-21-12)24(23-17)19-16(28)15(27)14(26)13(9-25)30-19/h2-8,13-16,19,25-27H,9H2,1H3/q-1/t13-,14+,15+,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=124.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.398 g/mol  logS: -2.18518  SlogP: -0.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967504  Sterimol/B1: 4.53565  Sterimol/B2: 4.5403  Sterimol/B3: 5.44746
  Sterimol/B4: 7.4676  Sterimol/L: 16.5496 
 
 Surface and Volume Properties
  Accessible surface: 667.229  Positive charged surface: 476.557  Negative charged surface: 190.673  Volume: 363.875
  Hydrophobic surface: 469.273  Hydrophilic surface: 197.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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MMs02507516
NCID-ZINC05849600