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ASINEX-ZINC00241027

 MMsINC code: MMs00097190
Type: Neutral
Formula: C16H16N6O2
SMILES:   OC(C(O)c1[nH]c2c(n1)cc(N)cc2)c1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C16H16N6O2/c17-7-1-3-9-11(5-7)21-15(19-9)13(23)14(24)16-20-10-4-2-8(18)6-12(10)22-16/h1-6,13-14,23-24H,17-18H2,(H,19,21)(H,20,22)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.344 g/mol  logS: -2.66606  SlogP: 1.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401694  Sterimol/B1: 2.75645  Sterimol/B2: 3.02335  Sterimol/B3: 3.66441
  Sterimol/B4: 4.03302  Sterimol/L: 19.0172 
 
 Surface and Volume Properties
  Accessible surface: 564.054  Positive charged surface: 375.966  Negative charged surface: 188.089  Volume: 289.375
  Hydrophobic surface: 300.719  Hydrophilic surface: 263.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.