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IBS-ZINC04680546

 MMsINC code: MMs01888728
Type: Neutral
Formula: C17H17N5O2
SMILES:   Oc1ccccc1/C(=N\NC(=O)CCn1nnc2c1cccc2)/C
InChI:   InChI=1/C17H17N5O2/c1-12(13-6-2-5-9-16(13)23)18-20-17(24)10-11-22-15-8-4-3-7-14(15)19-21-22/h2-9,23H,10-11H2,1H3,(H,20,24)/b18-12+

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Potential Energy
Epot(MMFF94)=94.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.356 g/mol  logS: -3.05651  SlogP: 2.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493876  Sterimol/B1: 1.98287  Sterimol/B2: 4.14967  Sterimol/B3: 4.66967
  Sterimol/B4: 6.41544  Sterimol/L: 19.0412 
 
 Surface and Volume Properties
  Accessible surface: 584.304  Positive charged surface: 327.061  Negative charged surface: 257.242  Volume: 305.375
  Hydrophobic surface: 437.427  Hydrophilic surface: 146.877
 
 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.