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ENAMINE-ZINC00066500

 MMsINC code: MMs01222852
Type: Neutral
Formula: C15H13N3S
SMILES:   s1cc(c2c1ncnc2NC1CC1)-c1ccccc1
InChI:   InChI=1/C15H13N3S/c1-2-4-10(5-3-1)12-8-19-15-13(12)14(16-9-17-15)18-11-6-7-11/h1-5,8-9,11H,6-7H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=57.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.356 g/mol  logS: -5.63915  SlogP: 3.9326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134311  Sterimol/B1: 3.14776  Sterimol/B2: 3.21395  Sterimol/B3: 5.83596
  Sterimol/B4: 5.8396  Sterimol/L: 12.4977 
 
 Surface and Volume Properties
  Accessible surface: 468.038  Positive charged surface: 263.666  Negative charged surface: 199.91  Volume: 255.625
  Hydrophobic surface: 350.369  Hydrophilic surface: 117.669
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.