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IBS-ZINC06754926

 MMsINC code: MMs01967574
Type: Neutral
Formula: C19H21N5O
SMILES:   Oc1ccccc1-c1nc-2n(n1)C=Nc1n(CC(C)C)c(C)c(c1-2)C
InChI:   InChI=1/C19H21N5O/c1-11(2)9-23-13(4)12(3)16-18(23)20-10-24-19(16)21-17(22-24)14-7-5-6-8-15(14)25/h5-8,10-11,25H,9H2,1-4H3

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Potential Energy
Epot(MMFF94)=103.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -5.29658  SlogP: 4.17994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299293  Sterimol/B1: 2.14356  Sterimol/B2: 2.76567  Sterimol/B3: 3.93626
  Sterimol/B4: 7.82551  Sterimol/L: 17.7829 
 
 Surface and Volume Properties
  Accessible surface: 588.715  Positive charged surface: 387.296  Negative charged surface: 201.419  Volume: 329.5
  Hydrophobic surface: 445.642  Hydrophilic surface: 143.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.