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CHEMDIV-ZINC01065902

 MMsINC code: MMs00862077
Type: Neutral
Formula: C18H17N4S+
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2c([nH+]c1C)C=C(C=C2)C
InChI:   InChI=1/C18H16N4S/c1-12-8-9-22-16(10-12)19-13(2)17(22)15-11-23-18(21-15)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,20,21)/p+1

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Potential Energy
Epot(MMFF94)=53.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -4.69079  SlogP: 4.36532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422064  Sterimol/B1: 2.97767  Sterimol/B2: 3.44927  Sterimol/B3: 3.98475
  Sterimol/B4: 6.86318  Sterimol/L: 18.7085 
 
 Surface and Volume Properties
  Accessible surface: 577.025  Positive charged surface: 357.252  Negative charged surface: 219.772  Volume: 312.875
  Hydrophobic surface: 488.918  Hydrophilic surface: 88.107
 
 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


MMs00862078
CHEMDIV-ZINC01065902