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NCID-ZINC01699096

 MMsINC code: MMs02329304
Type: Neutral
Formula: C12H16N6O3
SMILES:   O(C)c1ncnc2n(NC(=O)\N=C(/OCC)\C)c(nc12)C
InChI:   InChI=1/C12H16N6O3/c1-5-21-8(3)16-12(19)17-18-7(2)15-9-10(18)13-6-14-11(9)20-4/h6H,5H2,1-4H3,(H,17,19)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.299 g/mol  logS: -2.89784  SlogP: 1.26172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407587  Sterimol/B1: 2.65189  Sterimol/B2: 3.76866  Sterimol/B3: 4.31123
  Sterimol/B4: 6.63927  Sterimol/L: 17.4702 
 
 Surface and Volume Properties
  Accessible surface: 541.861  Positive charged surface: 410.216  Negative charged surface: 131.645  Volume: 264.5
  Hydrophobic surface: 371.634  Hydrophilic surface: 170.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.