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OTAVA-ZINC01972839

 MMsINC code: MMs02575073
Type: Neutral
Formula: C14H19N3S
SMILES:   s1c2CCCCc2c2c1ncnc2NC(C)(C)C
InChI:   InChI=1/C14H19N3S/c1-14(2,3)17-12-11-9-6-4-5-7-10(9)18-13(11)16-8-15-12/h8H,4-7H2,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=52.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -4.73083  SlogP: 3.78044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866128  Sterimol/B1: 2.31753  Sterimol/B2: 4.02041  Sterimol/B3: 4.91486
  Sterimol/B4: 5.64512  Sterimol/L: 12.4495 
 
 Surface and Volume Properties
  Accessible surface: 473.406  Positive charged surface: 324.527  Negative charged surface: 142.96  Volume: 258.5
  Hydrophobic surface: 361.374  Hydrophilic surface: 112.032
 
 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.