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NCID-ZINC05028615

 MMsINC code: MMs02429691
Type: Neutral
Formula: C17H21N5O8
SMILES:   O(C(=O)CNC(=O)C1N(CC(O)C1)C(=O)CNC(=O)CN)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C17H21N5O8/c18-6-14(24)19-7-15(25)21-9-11(23)5-13(21)17(27)20-8-16(26)30-12-3-1-10(2-4-12)22(28)29/h1-4,11,13,23H,5-9,18H2,(H,19,24)(H,20,27)/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=138.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.382 g/mol  logS: -2.77242  SlogP: -2.3469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316293  Sterimol/B1: 2.88752  Sterimol/B2: 3.83346  Sterimol/B3: 4.46797
  Sterimol/B4: 8.57794  Sterimol/L: 22.1471 
 
 Surface and Volume Properties
  Accessible surface: 710.749  Positive charged surface: 439.076  Negative charged surface: 271.673  Volume: 360.25
  Hydrophobic surface: 357.725  Hydrophilic surface: 353.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02429692
NCID-ZINC05028615