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NCID-ZINC05004675

 MMsINC code: MMs02426895
Type: Neutral
Formula: C13H14N4O4S
SMILES:   S(C)c1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H14N4O4S/c1-22-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h3,5,7,9-10,13,18-20H,4H2,1H3/t7-,9+,10+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.345 g/mol  logS: -2.95689  SlogP: -0.268116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504924  Sterimol/B1: 3.01436  Sterimol/B2: 3.66687  Sterimol/B3: 5.14052
  Sterimol/B4: 5.50708  Sterimol/L: 14.8685 
 
 Surface and Volume Properties
  Accessible surface: 520.401  Positive charged surface: 337.232  Negative charged surface: 176.645  Volume: 272
  Hydrophobic surface: 214.318  Hydrophilic surface: 306.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02426896
NCID-ZINC05004675