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ASINEX-ZINC04502243

 MMsINC code: MMs00344036
Type: Neutral
Formula: C17H18N4O3
SMILES:   OC(=O)CCC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC
InChI:   InChI=1/C17H18N4O3/c1-3-21-17-12(9-11-5-4-10(2)8-13(11)18-17)16(20-21)19-14(22)6-7-15(23)24/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=50.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -4.46137  SlogP: 2.98252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163648  Sterimol/B1: 2.05903  Sterimol/B2: 2.54342  Sterimol/B3: 3.42584
  Sterimol/B4: 9.08291  Sterimol/L: 19.0079 
 
 Surface and Volume Properties
  Accessible surface: 605.654  Positive charged surface: 390.355  Negative charged surface: 203.917  Volume: 304.625
  Hydrophobic surface: 405.388  Hydrophilic surface: 200.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00344037
ASINEX-ZINC04502243