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IBS-ZINC00407752

 MMsINC code: MMs01735839
Type: Neutral
Formula: C17H17N5S
SMILES:   s1cccc1C=1Nc2n(ncn2)C(C=1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H17N5S/c1-21(2)13-7-5-12(6-8-13)15-10-14(16-4-3-9-23-16)20-17-18-11-19-22(15)17/h3-11,15H,1-2H3,(H,18,19,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=91.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.424 g/mol  logS: -4.26568  SlogP: 3.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126497  Sterimol/B1: 3.56317  Sterimol/B2: 4.44545  Sterimol/B3: 4.51306
  Sterimol/B4: 7.58075  Sterimol/L: 15.3722 
 
 Surface and Volume Properties
  Accessible surface: 564.654  Positive charged surface: 361.508  Negative charged surface: 203.146  Volume: 309.5
  Hydrophobic surface: 456.972  Hydrophilic surface: 107.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.