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CHEMBLOCK-ZINC04343067

 MMsINC code: MMs00547778
Type: Neutral
Formula: C10H13N3OS
SMILES:   s1c2nc(cc(c2c(N)c1N)COC)C
InChI:   InChI=1/C10H13N3OS/c1-5-3-6(4-14-2)7-8(11)9(12)15-10(7)13-5/h3H,4,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.3 g/mol  logS: -2.57428  SlogP: 2.18192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262138  Sterimol/B1: 2.377  Sterimol/B2: 2.41954  Sterimol/B3: 2.51218
  Sterimol/B4: 8.29739  Sterimol/L: 11.4348 
 
 Surface and Volume Properties
  Accessible surface: 421.316  Positive charged surface: 292.208  Negative charged surface: 124.064  Volume: 208
  Hydrophobic surface: 302.888  Hydrophilic surface: 118.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.