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


PUBCHEM-ZINC05973831

 MMsINC code: MMs03469389
Type: Neutral
Formula: C10H11N5O3
SMILES:   O=C1N=C(Nc2n(cc(c12)C#N)CC(O)CO)N
InChI:   InChI=1/C10H11N5O3/c11-1-5-2-15(3-6(17)4-16)8-7(5)9(18)14-10(12)13-8/h2,6,16-17H,3-4H2,(H3,12,13,14,18)/t6-/m1/s1

Download   format file 
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)=22.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.23 g/mol  logS: -0.733  SlogP: -1.14022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633732  Sterimol/B1: 2.60739  Sterimol/B2: 3.33788  Sterimol/B3: 4.15074
  Sterimol/B4: 7.32858  Sterimol/L: 12.4978 
 
 Surface and Volume Properties
  Accessible surface: 444.848  Positive charged surface: 281.095  Negative charged surface: 163.754  Volume: 215.25
  Hydrophobic surface: 114.687  Hydrophilic surface: 330.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.