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ASINEX-ZINC00416885

 MMsINC code: MMs00131760
Type: Neutral
Formula: C18H17N5S
SMILES:   s1c2c(nc1Cn1nc(nn1)-c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C18H17N5S/c1-12(2)13-7-9-14(10-8-13)18-20-22-23(21-18)11-17-19-15-5-3-4-6-16(15)24-17/h3-10,12H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=74.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.435 g/mol  logS: -5.70432  SlogP: 4.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563057  Sterimol/B1: 2.85147  Sterimol/B2: 4.4707  Sterimol/B3: 4.749
  Sterimol/B4: 5.32207  Sterimol/L: 17.8458 
 
 Surface and Volume Properties
  Accessible surface: 604.049  Positive charged surface: 336.303  Negative charged surface: 267.746  Volume: 317.875
  Hydrophobic surface: 472.791  Hydrophilic surface: 131.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.