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OTAVA-ZINC00221382

 MMsINC code: MMs02554908
Type: Neutral
Formula: C19H15N3S
SMILES:   s1cc(c2c1ncnc2NCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H15N3S/c1-3-7-14(8-4-1)11-20-18-17-16(15-9-5-2-6-10-15)12-23-19(17)22-13-21-18/h1-10,12-13H,11H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=67.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -6.85467  SlogP: 5.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139781  Sterimol/B1: 3.61498  Sterimol/B2: 3.64816  Sterimol/B3: 5.02463
  Sterimol/B4: 5.99783  Sterimol/L: 14.2624 
 
 Surface and Volume Properties
  Accessible surface: 523.734  Positive charged surface: 303.276  Negative charged surface: 215.889  Volume: 305.5
  Hydrophobic surface: 442.869  Hydrophilic surface: 80.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.