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NCID-ZINC05648879

 MMsINC code: MMs02483187
Type: Neutral
Formula: C12H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CN(N)C2=N)C#N
InChI:   InChI=1/C12H14N6O4/c13-1-5-2-17(11-7(5)10(14)18(15)4-16-11)12-9(21)8(20)6(3-19)22-12/h2,4,6,8-9,12,14,19-21H,3,15H2/b14-10+/t6-,8+,9+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.282 g/mol  logS: -0.83243  SlogP: -1.75875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925116  Sterimol/B1: 3.23676  Sterimol/B2: 4.08936  Sterimol/B3: 4.75215
  Sterimol/B4: 6.50304  Sterimol/L: 14.2647 
 
 Surface and Volume Properties
  Accessible surface: 504.348  Positive charged surface: 342.341  Negative charged surface: 162.008  Volume: 261
  Hydrophobic surface: 149.35  Hydrophilic surface: 354.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: no related molecules available.