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ASINEX-ZINC04502244

 MMsINC code: MMs00344039
Type: Ionized
Formula: C18H19N4O3-
SMILES:   O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCC)CCC(=O)[O-]
InChI:   InChI=1/C18H20N4O3/c1-3-8-22-18-13(10-12-5-4-11(2)9-14(12)19-18)17(21-22)20-15(23)6-7-16(24)25/h4-5,9-10H,3,6-8H2,1-2H3,(H,24,25)(H,20,21,23)/p-1

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Potential Energy
Epot(MMFF94)=37.6071 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: 0.0216499  Sterimol/B1: 2.03259  Sterimol/B2: 2.44  Sterimol/B3: 3.20049
  Sterimol/B4: 10.808  Sterimol/L: 18.4947 
 
 Surface and Volume Properties
  Accessible surface: 619.296  Positive charged surface: 382.401  Negative charged surface: 225.541  Volume: 320.5
  Hydrophobic surface: 427.757  Hydrophilic surface: 191.539
 
 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:


MMs00344038
ASINEX-ZINC04502244