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CHEMBRIDGE-ZINC02082375

 MMsINC code: MMs00701862
Type: Neutral
Formula: C15H21N3OS
SMILES:   s1c2CCC(Cc2c2c1N=C(N(N)C2=O)CCCC)C
InChI:   InChI=1/C15H21N3OS/c1-3-4-5-12-17-14-13(15(19)18(12)16)10-8-9(2)6-7-11(10)20-14/h9H,3-8,16H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -4.97999  SlogP: 3.42254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226514  Sterimol/B1: 2.89837  Sterimol/B2: 3.0252  Sterimol/B3: 3.06879
  Sterimol/B4: 6.56209  Sterimol/L: 17.1419 
 
 Surface and Volume Properties
  Accessible surface: 528.834  Positive charged surface: 377.539  Negative charged surface: 151.295  Volume: 282.625
  Hydrophobic surface: 390.074  Hydrophilic surface: 138.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.