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PUBCHEM-ZINC03193087

 MMsINC code: MMs03006746
Type: Neutral
Formula: C13H17N2OPS
SMILES:   s1c2c(nc1P(=O)(N1CCCCC1)C)cccc2
InChI:   InChI=1/C13H17N2OPS/c1-17(16,15-9-5-2-6-10-15)13-14-11-7-3-4-8-12(11)18-13/h3-4,7-8H,2,5-6,9-10H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=37.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.332 g/mol  logS: -2.73999  SlogP: 2.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716135  Sterimol/B1: 2.21187  Sterimol/B2: 2.54946  Sterimol/B3: 4.26024
  Sterimol/B4: 7.20473  Sterimol/L: 14.6938 
 
 Surface and Volume Properties
  Accessible surface: 489.4  Positive charged surface: 305.813  Negative charged surface: 183.586  Volume: 260.875
  Hydrophobic surface: 424.872  Hydrophilic surface: 64.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.