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NCID-ZINC01684984

 MMsINC code: MMs02318254
Type: Tautomer
Formula: C19H24N6S
SMILES:   S=C(N\N=C/c1ccc(N(C)C)cc1)N\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24N6S/c1-24(2)17-9-5-15(6-10-17)13-20-22-19(26)23-21-14-16-7-11-18(12-8-16)25(3)4/h5-14H,1-4H3,(H2,22,23,26)/b20-13-,21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.509 g/mol  logS: -4.32693  SlogP: 2.6507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248935  Sterimol/B1: 2.44156  Sterimol/B2: 4.34366  Sterimol/B3: 5.08174
  Sterimol/B4: 7.29019  Sterimol/L: 19.0392 
 
 Surface and Volume Properties
  Accessible surface: 667.224  Positive charged surface: 474.397  Negative charged surface: 192.827  Volume: 370.625
  Hydrophobic surface: 515.873  Hydrophilic surface: 151.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02318253
NCID-ZINC01684984