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CHEMBRIDGE-ZINC00377794

 MMsINC code: MMs00611418
Type: Neutral
Formula: C16H15N4S+
SMILES:   s1c2nc(ccc2c(N)c1-c1[nH+]c2cc(ccc2[nH]1)C)C
InChI:   InChI=1/C16H14N4S/c1-8-3-6-11-12(7-8)20-15(19-11)14-13(17)10-5-4-9(2)18-16(10)21-14/h3-7H,17H2,1-2H3,(H,19,20)/p+1

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Potential Energy
Epot(MMFF94)=41.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -5.94963  SlogP: 3.45774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197111  Sterimol/B1: 2.31375  Sterimol/B2: 3.27674  Sterimol/B3: 3.50404
  Sterimol/B4: 5.00781  Sterimol/L: 17.5525 
 
 Surface and Volume Properties
  Accessible surface: 536.318  Positive charged surface: 335.852  Negative charged surface: 195.427  Volume: 277.625
  Hydrophobic surface: 407.77  Hydrophilic surface: 128.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00611419
CHEMBRIDGE-ZINC00377794