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PUBCHEM-ZINC02786390

 MMsINC code: MMs02926092
Type: Neutral
Formula: C17H23N5S
SMILES:   S=C(NC1CCN(CC1)Cc1ccccc1)Nc1nn(cc1)C
InChI:   InChI=1/C17H23N5S/c1-21-10-9-16(20-21)19-17(23)18-15-7-11-22(12-8-15)13-14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-13H2,1H3,(H2,18,19,20,23)

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Potential Energy
Epot(MMFF94)=67.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.472 g/mol  logS: -3.50431  SlogP: 2.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613307  Sterimol/B1: 2.65385  Sterimol/B2: 3.00426  Sterimol/B3: 4.68516
  Sterimol/B4: 6.72441  Sterimol/L: 18.0089 
 
 Surface and Volume Properties
  Accessible surface: 610.111  Positive charged surface: 428.208  Negative charged surface: 181.903  Volume: 326.875
  Hydrophobic surface: 479.659  Hydrophilic surface: 130.452
 
 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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Ions/Tautomers related molecules


MMs02926093
PUBCHEM-ZINC02786390