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PUBCHEM-ZINC06493702

 MMsINC code: MMs03766752
Type: Neutral
Formula: C12H18N6S
SMILES:   S(\C(=N\C#N)\N1CCN(CC1)Cc1nc[nH]c1C)C
InChI:   InChI=1/C12H18N6S/c1-10-11(16-9-15-10)7-17-3-5-18(6-4-17)12(19-2)14-8-13/h9H,3-7H2,1-2H3,(H,15,16)/b14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.384 g/mol  logS: -2.11822  SlogP: 1.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629143  Sterimol/B1: 2.48725  Sterimol/B2: 2.6449  Sterimol/B3: 4.53311
  Sterimol/B4: 6.01914  Sterimol/L: 15.1523 
 
 Surface and Volume Properties
  Accessible surface: 507.447  Positive charged surface: 372.863  Negative charged surface: 134.585  Volume: 263.875
  Hydrophobic surface: 329.387  Hydrophilic surface: 178.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03766753
PUBCHEM-ZINC06493702