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IBS-ZINC02285749

 MMsINC code: MMs01823844
Type: Ionized
Formula: C18H18N5O5-
SMILES:   OC1CN(c2n(c3c(n2)N(C)C(=O)N(CCC(=O)[O-])C3=O)C1)c1ccccc1
InChI:   InChI=1/C18H19N5O5/c1-20-15-14(16(27)21(18(20)28)8-7-13(25)26)23-10-12(24)9-22(17(23)19-15)11-5-3-2-4-6-11/h2-6,12,24H,7-10H2,1H3,(H,25,26)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.10942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.372 g/mol  logS: -3.12585  SlogP: -0.1859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462839  Sterimol/B1: 2.22227  Sterimol/B2: 3.03358  Sterimol/B3: 3.91469
  Sterimol/B4: 9.50993  Sterimol/L: 17.4061 
 
 Surface and Volume Properties
  Accessible surface: 608.352  Positive charged surface: 384.408  Negative charged surface: 223.944  Volume: 336
  Hydrophobic surface: 375.931  Hydrophilic surface: 232.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01823843
IBS-ZINC02285749