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MAYBRIDGE-ZINC03467457

 MMsINC code: MMs02162224
Type: Neutral
Formula: C16H18F3N5S
SMILES:   S=C(Nc1ccc(cc1C)C)NCCNc1nc(ccn1)C(F)(F)F
InChI:   InChI=1/C16H18F3N5S/c1-10-3-4-12(11(2)9-10)23-15(25)22-8-7-21-14-20-6-5-13(24-14)16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,20,21,24)(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.415 g/mol  logS: -5.58409  SlogP: 3.82224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176385  Sterimol/B1: 2.9377  Sterimol/B2: 3.13522  Sterimol/B3: 3.21991
  Sterimol/B4: 5.79726  Sterimol/L: 20.6744 
 
 Surface and Volume Properties
  Accessible surface: 629.937  Positive charged surface: 358.504  Negative charged surface: 271.433  Volume: 323.625
  Hydrophobic surface: 388.957  Hydrophilic surface: 240.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.