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ENAMINE-ZINC05259723

 MMsINC code: MMs01603193
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)=82.7216 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: 0.00233753  Sterimol/B1: 2.18021  Sterimol/B2: 2.32002  Sterimol/B3: 2.51306
  Sterimol/B4: 7.80226  Sterimol/L: 16.7969 
 
 Surface and Volume Properties
  Accessible surface: 538.782  Positive charged surface: 307.78  Negative charged surface: 231.001  Volume: 280.375
  Hydrophobic surface: 440.948  Hydrophilic surface: 97.834
 
 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.