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ASINEX-ZINC04611065

 MMsINC code: MMs00355821
Type: Neutral
Formula: C16H12N4OS
SMILES:   s1c2c(nc1N\N=C/1\c3c(N(C)C\1=O)cccc3)cccc2
InChI:   InChI=1/C16H12N4OS/c1-20-12-8-4-2-6-10(12)14(15(20)21)18-19-16-17-11-7-3-5-9-13(11)22-16/h2-9H,1H3,(H,17,19)/b18-14+

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Potential Energy
Epot(MMFF94)=99.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.365 g/mol  logS: -4.8375  SlogP: 3.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00368879  Sterimol/B1: 2.23061  Sterimol/B2: 2.51122  Sterimol/B3: 2.85525
  Sterimol/B4: 7.26383  Sterimol/L: 16.4584 
 
 Surface and Volume Properties
  Accessible surface: 533.612  Positive charged surface: 294.749  Negative charged surface: 238.863  Volume: 277.25
  Hydrophobic surface: 430.006  Hydrophilic surface: 103.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.