logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05502664

 MMsINC code: MMs03289658
Type: Neutral
Formula: C12H16N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC(=O)CN(C)C(=O)c2nc1
InChI:   InChI=1/C12H16N4O6/c1-15-2-6(18)14-10-7(11(15)21)13-4-16(10)12-9(20)8(19)5(3-17)22-12/h4-5,8-9,12,17,19-20H,2-3H2,1H3,(H,14,18)/t5-,8+,9+,12+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=141.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -0.30295  SlogP: -2.3858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671543  Sterimol/B1: 2.92768  Sterimol/B2: 3.35206  Sterimol/B3: 3.80175
  Sterimol/B4: 5.21465  Sterimol/L: 14.2408 
 
 Surface and Volume Properties
  Accessible surface: 493.555  Positive charged surface: 350.096  Negative charged surface: 143.46  Volume: 258.75
  Hydrophobic surface: 226.513  Hydrophilic surface: 267.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03289659
PUBCHEM-ZINC05502664