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OAKWOOD-ZINC02573482

 MMsINC code: MMs02546480
Type: Neutral
Formula: C9H13N5S
SMILES:   S=C1NN=C(N1CC)c1cn(nc1)CC
InChI:   InChI=1/C9H13N5S/c1-3-13-6-7(5-10-13)8-11-12-9(15)14(8)4-2/h5-6H,3-4H2,1-2H3,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -2.04694  SlogP: 1.041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541585  Sterimol/B1: 2.48536  Sterimol/B2: 3.49301  Sterimol/B3: 4.03315
  Sterimol/B4: 4.96504  Sterimol/L: 14.4352 
 
 Surface and Volume Properties
  Accessible surface: 430.229  Positive charged surface: 260.119  Negative charged surface: 170.11  Volume: 210.25
  Hydrophobic surface: 218.609  Hydrophilic surface: 211.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.