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PUBCHEM-ZINC05890020

 MMsINC code: MMs03431228
Type: Neutral
Formula: C11H13N5O3S
SMILES:   S(C)c1n(c2NC(=NC(=O)c2c1C#N)N)CC(O)CO
InChI:   InChI=1/C11H13N5O3S/c1-20-10-6(2-12)7-8(14-11(13)15-9(7)19)16(10)3-5(18)4-17/h5,17-18H,3-4H2,1H3,(H3,13,14,15,19)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.323 g/mol  logS: -2.06566  SlogP: -0.418316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126886  Sterimol/B1: 2.25995  Sterimol/B2: 2.64255  Sterimol/B3: 4.69987
  Sterimol/B4: 8.38148  Sterimol/L: 12.089 
 
 Surface and Volume Properties
  Accessible surface: 488.323  Positive charged surface: 278.096  Negative charged surface: 210.227  Volume: 253.625
  Hydrophobic surface: 162.331  Hydrophilic surface: 325.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.