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IBS-ZINC04679412

 MMsINC code: MMs01888631
Type: Neutral
Formula: C17H17N5O2
SMILES:   Oc1ccc(cc1)/C(=N\NC(=O)CCn1nnc2c1cccc2)/C
InChI:   InChI=1/C17H17N5O2/c1-12(13-6-8-14(23)9-7-13)18-20-17(24)10-11-22-16-5-3-2-4-15(16)19-21-22/h2-9,23H,10-11H2,1H3,(H,20,24)/b18-12+

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Potential Energy
Epot(MMFF94)=84.9712 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: 0.0477271  Sterimol/B1: 1.96965  Sterimol/B2: 4.13454  Sterimol/B3: 4.70259
  Sterimol/B4: 6.40587  Sterimol/L: 19.6135 
 
 Surface and Volume Properties
  Accessible surface: 593.726  Positive charged surface: 326.553  Negative charged surface: 267.172  Volume: 303.375
  Hydrophobic surface: 424.308  Hydrophilic surface: 169.418
 
 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.