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IBS-ZINC05271486

 MMsINC code: MMs01936425
Type: Ionized
Formula: C18H19N4O3-
SMILES:   O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)CCCC(=O)[O-]
InChI:   InChI=1/C18H20N4O3/c1-3-22-18-13(10-12-8-7-11(2)9-14(12)19-18)17(21-22)20-15(23)5-4-6-16(24)25/h7-10H,3-6H2,1-2H3,(H,24,25)(H,20,21,23)/p-1

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Potential Energy
Epot(MMFF94)=41.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -4.92359  SlogP: 2.03792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163984  Sterimol/B1: 2.11426  Sterimol/B2: 2.51339  Sterimol/B3: 3.44266
  Sterimol/B4: 9.44427  Sterimol/L: 19.4828 
 
 Surface and Volume Properties
  Accessible surface: 630.625  Positive charged surface: 388.534  Negative charged surface: 229.863  Volume: 320.25
  Hydrophobic surface: 431.031  Hydrophilic surface: 199.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01936424
IBS-ZINC05271486