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COMGENEX-ZINC04781456

 MMsINC code: MMs01160139
Type: Neutral
Formula: C11H19N3OS
SMILES:   s1cc(nc1NC(=O)CNCCCCC)C
InChI:   InChI=1/C11H19N3OS/c1-3-4-5-6-12-7-10(15)14-11-13-9(2)8-16-11/h8,12H,3-7H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=32.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.359 g/mol  logS: -2.69809  SlogP: 2.16982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134897  Sterimol/B1: 2.40745  Sterimol/B2: 2.53122  Sterimol/B3: 3.06104
  Sterimol/B4: 3.79581  Sterimol/L: 19.0981 
 
 Surface and Volume Properties
  Accessible surface: 519.575  Positive charged surface: 366.458  Negative charged surface: 153.117  Volume: 243.25
  Hydrophobic surface: 403.212  Hydrophilic surface: 116.363
 
 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: no related molecules available.