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CHEMDIV-ZINC06823125

 MMsINC code: MMs01044542
Type: Neutral
Formula: C18H16N4O3
SMILES:   O(C(=O)c1ccc(NC(=O)c2ncn(n2)-c2ccccc2)cc1)CC
InChI:   InChI=1/C18H16N4O3/c1-2-25-18(24)13-8-10-14(11-9-13)20-17(23)16-19-12-22(21-16)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=103.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -4.212  SlogP: 2.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910084  Sterimol/B1: 2.51571  Sterimol/B2: 3.43883  Sterimol/B3: 3.55056
  Sterimol/B4: 4.72477  Sterimol/L: 22.1289 
 
 Surface and Volume Properties
  Accessible surface: 617.446  Positive charged surface: 365.921  Negative charged surface: 251.525  Volume: 314.125
  Hydrophobic surface: 471.481  Hydrophilic surface: 145.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.