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CHEMDIV-ZINC02289766

 MMsINC code: MMs00873113
Type: Neutral
Formula: C16H17N5O3
SMILES:   O=C1N(CCCC)C(=O)Nc2nc3cc(NC(=O)C)ccc3nc12
InChI:   InChI=1/C16H17N5O3/c1-3-4-7-21-15(23)13-14(20-16(21)24)19-12-8-10(17-9(2)22)5-6-11(12)18-13/h5-6,8H,3-4,7H2,1-2H3,(H,17,22)(H,19,20,24)

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Potential Energy
Epot(MMFF94)=55.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -2.84894  SlogP: 2.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350752  Sterimol/B1: 2.08221  Sterimol/B2: 4.38906  Sterimol/B3: 4.65965
  Sterimol/B4: 4.69879  Sterimol/L: 19.2714 
 
 Surface and Volume Properties
  Accessible surface: 573.525  Positive charged surface: 367.946  Negative charged surface: 205.579  Volume: 295.75
  Hydrophobic surface: 340.538  Hydrophilic surface: 232.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.