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CHEMDIV-ZINC06721516

 MMsINC code: MMs01001131
Type: Neutral
Formula: C14H14N4S
SMILES:   s1cc(nc1Nc1c(n[nH]c1C)C)-c1ccccc1
InChI:   InChI=1/C14H14N4S/c1-9-13(10(2)18-17-9)16-14-15-12(8-19-14)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=57.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -3.93457  SlogP: 3.89364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747036  Sterimol/B1: 2.11265  Sterimol/B2: 2.71963  Sterimol/B3: 3.94471
  Sterimol/B4: 6.84864  Sterimol/L: 15.356 
 
 Surface and Volume Properties
  Accessible surface: 501.664  Positive charged surface: 284.775  Negative charged surface: 216.889  Volume: 257.625
  Hydrophobic surface: 405.141  Hydrophilic surface: 96.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.