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NCID-ZINC01681561

 MMsINC code: MMs02315442
Type: Neutral
Formula: C11H12N4S
SMILES:   S=C1N=C(NC(Nc2ccc(cc2)C)=C1)N
InChI:   InChI=1/C11H12N4S/c1-7-2-4-8(5-3-7)13-9-6-10(16)15-11(12)14-9/h2-6H,1H3,(H4,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.311 g/mol  logS: -4.28657  SlogP: 1.49362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433092  Sterimol/B1: 2.70615  Sterimol/B2: 2.8718  Sterimol/B3: 3.79506
  Sterimol/B4: 4.8352  Sterimol/L: 14.6263 
 
 Surface and Volume Properties
  Accessible surface: 448.296  Positive charged surface: 245.427  Negative charged surface: 202.869  Volume: 216.875
  Hydrophobic surface: 241.924  Hydrophilic surface: 206.372
 
 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.