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


PUBCHEM-ZINC05013154

 MMsINC code: MMs03189589
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(-c2[nH]ccn2)c1N
InChI:   InChI=1/C11H15N5O4/c12-9-6(10-13-1-2-14-10)15-4-16(9)11-8(19)7(18)5(3-17)20-11/h1-2,4-5,7-8,11,17-19H,3,12H2,(H,13,14)/t5-,7+,8-,11+/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)=107.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.73852  SlogP: -1.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606644  Sterimol/B1: 2.89758  Sterimol/B2: 3.11643  Sterimol/B3: 3.83747
  Sterimol/B4: 5.04627  Sterimol/L: 14.3628 
 
 Surface and Volume Properties
  Accessible surface: 480.389  Positive charged surface: 362.931  Negative charged surface: 117.457  Volume: 241.25
  Hydrophobic surface: 217.562  Hydrophilic surface: 262.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.