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IFLAB-ZINC04248142

 MMsINC code: MMs02028859
Type: Neutral
Formula: C16H18N4OS
SMILES:   s1c(cnc1NC(=O)C=1NCCN=1)Cc1ccc(cc1)CC
InChI:   InChI=1/C16H18N4OS/c1-2-11-3-5-12(6-4-11)9-13-10-19-16(22-13)20-15(21)14-17-7-8-18-14/h3-6,10H,2,7-9H2,1H3,(H,17,18)(H,19,20,21)

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Potential Energy
Epot(MMFF94)=70.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.413 g/mol  logS: -4.41951  SlogP: 2.23644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542111  Sterimol/B1: 2.84565  Sterimol/B2: 3.40487  Sterimol/B3: 4.10087
  Sterimol/B4: 6.08045  Sterimol/L: 19.0288 
 
 Surface and Volume Properties
  Accessible surface: 579.856  Positive charged surface: 408.379  Negative charged surface: 171.477  Volume: 299
  Hydrophobic surface: 419.229  Hydrophilic surface: 160.627
 
 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.