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IFLAB-ZINC04248140

 MMsINC code: MMs02028857
Type: Neutral
Formula: C15H16N4OS
SMILES:   s1c(cnc1NC(=O)C=1NCCN=1)Cc1cc(ccc1)C
InChI:   InChI=1/C15H16N4OS/c1-10-3-2-4-11(7-10)8-12-9-18-15(21-12)19-14(20)13-16-5-6-17-13/h2-4,7,9H,5-6,8H2,1H3,(H,16,17)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=70.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.386 g/mol  logS: -3.90429  SlogP: 1.98249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721032  Sterimol/B1: 2.20111  Sterimol/B2: 3.29603  Sterimol/B3: 4.70021
  Sterimol/B4: 6.3362  Sterimol/L: 17.1529 
 
 Surface and Volume Properties
  Accessible surface: 557.374  Positive charged surface: 382.063  Negative charged surface: 175.311  Volume: 282.25
  Hydrophobic surface: 422.176  Hydrophilic surface: 135.198
 
 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.