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ASINEX-ZINC00380942

 MMsINC code: MMs00127455
Type: Neutral
Formula: C10H13N5S
SMILES:   S=C(N(C#N)c1nc(cc(n1)C)C)N(C)C
InChI:   InChI=1/C10H13N5S/c1-7-5-8(2)13-9(12-7)15(6-11)10(16)14(3)4/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.315 g/mol  logS: -3.47144  SlogP: 1.22742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234839  Sterimol/B1: 2.07849  Sterimol/B2: 2.40584  Sterimol/B3: 2.72013
  Sterimol/B4: 7.63094  Sterimol/L: 12.5258 
 
 Surface and Volume Properties
  Accessible surface: 440.299  Positive charged surface: 300.704  Negative charged surface: 139.595  Volume: 221.625
  Hydrophobic surface: 325.182  Hydrophilic surface: 115.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.