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ENAMINE-ZINC06549826

 MMsINC code: MMs01670787
Type: Neutral
Formula: C17H17N4OPS2
SMILES:   s1cccc1C1=Nc2n(nc(c2P(=S)(OC)N1C)C)-c1ccccc1
InChI:   InChI=1/C17H17N4OPS2/c1-12-15-17(21(19-12)13-8-5-4-6-9-13)18-16(14-10-7-11-25-14)20(2)23(15,24)22-3/h4-11H,1-3H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=100.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.456 g/mol  logS: -5.23872  SlogP: 3.84712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120665  Sterimol/B1: 2.15995  Sterimol/B2: 3.51478  Sterimol/B3: 4.6915
  Sterimol/B4: 11.4886  Sterimol/L: 13.5162 
 
 Surface and Volume Properties
  Accessible surface: 588.018  Positive charged surface: 312.495  Negative charged surface: 275.523  Volume: 343.125
  Hydrophobic surface: 515.249  Hydrophilic surface: 72.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.