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ASINEX-ZINC04450967

 MMsINC code: MMs00336470
Type: Tautomer
Formula: C19H21N5O2
SMILES:   Oc1n[nH]c(C)c1C(C1C(=NNC1=O)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H21N5O2/c1-4-24-9-13(12-7-5-6-8-14(12)24)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-9,15,17H,4H2,1-3H3,(H,22,25)(H2,21,23,26)/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=79.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -2.89552  SlogP: 2.91852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288266  Sterimol/B1: 2.15549  Sterimol/B2: 4.70165  Sterimol/B3: 5.80055
  Sterimol/B4: 7.97053  Sterimol/L: 12.7441 
 
 Surface and Volume Properties
  Accessible surface: 563.501  Positive charged surface: 348.013  Negative charged surface: 213.049  Volume: 332.875
  Hydrophobic surface: 345.572  Hydrophilic surface: 217.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00336469
ASINEX-ZINC04450967