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ASINEX-ZINC00228454

 MMsINC code: MMs00094791
Type: Neutral
Formula: C11H12N4O
SMILES:   Oc1ccc(cc1)\C=N\n1c(nnc1C)C
InChI:   InChI=1/C11H12N4O/c1-8-13-14-9(2)15(8)12-7-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3/b12-7+

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Potential Energy
Epot(MMFF94)=51.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -1.50716  SlogP: 1.48274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112998  Sterimol/B1: 2.05966  Sterimol/B2: 3.60916  Sterimol/B3: 4.01091
  Sterimol/B4: 7.15719  Sterimol/L: 13.3537 
 
 Surface and Volume Properties
  Accessible surface: 445.995  Positive charged surface: 259.047  Negative charged surface: 186.948  Volume: 210.375
  Hydrophobic surface: 338.671  Hydrophilic surface: 107.324
 
 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.