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CHEMBRIDGE-ZINC04291915

 MMsINC code: MMs00767604
Type: Tautomer
Formula: C10H14N4S
SMILES:   S=C(Nc1nc(N)ccc1)NCC(C)=C
InChI:   InChI=1/C10H14N4S/c1-7(2)6-12-10(15)14-9-5-3-4-8(11)13-9/h3-5H,1,6H2,2H3,(H4,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.316 g/mol  logS: -2.24327  SlogP: 1.5263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467967  Sterimol/B1: 2.16939  Sterimol/B2: 4.04824  Sterimol/B3: 4.41185
  Sterimol/B4: 4.81816  Sterimol/L: 14.2801 
 
 Surface and Volume Properties
  Accessible surface: 454.052  Positive charged surface: 286.684  Negative charged surface: 167.368  Volume: 216.625
  Hydrophobic surface: 246.173  Hydrophilic surface: 207.879
 
 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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Parent related molecule:


MMs00767603
CHEMBRIDGE-ZINC04291915