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PUBCHEM-ZINC01620689

 MMsINC code: MMs02816475
Type: Neutral
Formula: C14H14N4S
SMILES:   S=C(N\N=C(\c1ccccc1N)/c1ccccc1)N
InChI:   InChI=1/C14H14N4S/c15-12-9-5-4-8-11(12)13(17-18-14(16)19)10-6-2-1-3-7-10/h1-9H,15H2,(H3,16,18,19)/b17-13-

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Potential Energy
Epot(MMFF94)=76.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -4.35854  SlogP: 1.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157139  Sterimol/B1: 3.15989  Sterimol/B2: 4.39497  Sterimol/B3: 4.64416
  Sterimol/B4: 6.8458  Sterimol/L: 12.9159 
 
 Surface and Volume Properties
  Accessible surface: 494.286  Positive charged surface: 261.778  Negative charged surface: 232.509  Volume: 259
  Hydrophobic surface: 302.255  Hydrophilic surface: 192.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.