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PUBCHEM-ZINC05114040

 MMsINC code: MMs03202109
Type: Neutral
Formula: C10H16N6S
SMILES:   S(Cc1nccn1C)CCN\C(=N\C)\NC#N
InChI:   InChI=1/C10H16N6S/c1-12-10(15-8-11)14-4-6-17-7-9-13-3-5-16(9)2/h3,5H,4,6-7H2,1-2H3,(H2,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.346 g/mol  logS: -1.22226  SlogP: 0.924984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606261  Sterimol/B1: 2.55863  Sterimol/B2: 3.51767  Sterimol/B3: 3.8124
  Sterimol/B4: 7.12574  Sterimol/L: 15.486 
 
 Surface and Volume Properties
  Accessible surface: 516.722  Positive charged surface: 394.953  Negative charged surface: 121.768  Volume: 246.25
  Hydrophobic surface: 321.424  Hydrophilic surface: 195.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.