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CHEMDIV-ZINC06804280

 MMsINC code: MMs01031529
Type: Neutral
Formula: C16H20N4O3
SMILES:   O(C(=O)c1c(C)c([nH]c1C)NC(=O)NCc1cccnc1)CC
InChI:   InChI=1/C16H20N4O3/c1-4-23-15(21)13-10(2)14(19-11(13)3)20-16(22)18-9-12-6-5-7-17-8-12/h5-8,19H,4,9H2,1-3H3,(H2,18,20,22)

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Potential Energy
Epot(MMFF94)=31.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -1.87523  SlogP: 2.79134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431029  Sterimol/B1: 2.3717  Sterimol/B2: 2.8743  Sterimol/B3: 4.89849
  Sterimol/B4: 6.1512  Sterimol/L: 19.8034 
 
 Surface and Volume Properties
  Accessible surface: 605.177  Positive charged surface: 413.058  Negative charged surface: 192.119  Volume: 305.5
  Hydrophobic surface: 455.546  Hydrophilic surface: 149.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.