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IBS-ZINC06757764

 MMsINC code: MMs01968545
Type: Neutral
Formula: C19H21N5O
SMILES:   Oc1ccccc1-c1nc-2n(n1)C=Nc1n(CCCC)c(C)c(c1-2)C
InChI:   InChI=1/C19H21N5O/c1-4-5-10-23-13(3)12(2)16-18(23)20-11-24-19(16)21-17(22-24)14-8-6-7-9-15(14)25/h6-9,11,25H,4-5,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=92.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -5.61003  SlogP: 4.32404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313058  Sterimol/B1: 2.17201  Sterimol/B2: 3.01845  Sterimol/B3: 4.50358
  Sterimol/B4: 6.88523  Sterimol/L: 18.8838 
 
 Surface and Volume Properties
  Accessible surface: 608.468  Positive charged surface: 409.562  Negative charged surface: 198.906  Volume: 330.5
  Hydrophobic surface: 478.647  Hydrophilic surface: 129.821
 
 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.