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KEYORGANICS-ZINC01396002

 MMsINC code: MMs02103104
Type: Neutral
Formula: C9H10N4S
SMILES:   S=C(Nc1cc2c([nH]nc2)cc1C)N
InChI:   InChI=1/C9H10N4S/c1-5-2-8-6(4-11-13-8)3-7(5)12-9(10)14/h2-4H,1H3,(H,11,13)(H3,10,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -3.01244  SlogP: 1.52682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387943  Sterimol/B1: 2.2098  Sterimol/B2: 2.48323  Sterimol/B3: 3.66668
  Sterimol/B4: 7.09685  Sterimol/L: 11.644 
 
 Surface and Volume Properties
  Accessible surface: 391.014  Positive charged surface: 234.623  Negative charged surface: 151.697  Volume: 186.5
  Hydrophobic surface: 190.317  Hydrophilic surface: 200.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.