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IBS-ZINC05345438

 MMsINC code: MMs01941214
Type: Neutral
Formula: C18H15N5O
SMILES:   Oc1ccc(Nc2ncnc3n(ncc23)Cc2ccccc2)cc1
InChI:   InChI=1/C18H15N5O/c24-15-8-6-14(7-9-15)22-17-16-10-21-23(18(16)20-12-19-17)11-13-4-2-1-3-5-13/h1-10,12,24H,11H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=83.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -4.5665  SlogP: 3.5902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633516  Sterimol/B1: 2.39391  Sterimol/B2: 3.12689  Sterimol/B3: 5.25784
  Sterimol/B4: 5.9344  Sterimol/L: 16.8327 
 
 Surface and Volume Properties
  Accessible surface: 566.229  Positive charged surface: 367.97  Negative charged surface: 192.691  Volume: 301.125
  Hydrophobic surface: 430.811  Hydrophilic surface: 135.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.