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IFLAB-ZINC04121376

 MMsINC code: MMs02019229
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c2cc(ccc2nc1NNC(=O)c1ccccc1)C
InChI:   InChI=1/C15H13N3OS/c1-10-7-8-12-13(9-10)20-15(16-12)18-17-14(19)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=65.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -4.81293  SlogP: 3.36162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227812  Sterimol/B1: 2.18534  Sterimol/B2: 2.51229  Sterimol/B3: 4.00571
  Sterimol/B4: 5.05259  Sterimol/L: 17.5459 
 
 Surface and Volume Properties
  Accessible surface: 530.544  Positive charged surface: 274.541  Negative charged surface: 256.002  Volume: 265.875
  Hydrophobic surface: 430.595  Hydrophilic surface: 99.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.