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


PUBCHEM-ZINC05939476

 MMsINC code: MMs03453454
Type: Neutral
Formula: C20H17N5O2
SMILES:   o1cc(c2c1nc(nc2N)N)CNc1cc2c(-c3c(cccc3)C2O)cc1
InChI:   InChI=1/C20H17N5O2/c21-18-16-10(9-27-19(16)25-20(22)24-18)8-23-11-5-6-13-12-3-1-2-4-14(12)17(26)15(13)7-11/h1-7,9,17,23,26H,8H2,(H4,21,22,24,25)/t17-/m1/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)=49.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -6.73649  SlogP: 3.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566175  Sterimol/B1: 2.76944  Sterimol/B2: 3.58925  Sterimol/B3: 4.75282
  Sterimol/B4: 5.25153  Sterimol/L: 19.3431 
 
 Surface and Volume Properties
  Accessible surface: 607.497  Positive charged surface: 359.128  Negative charged surface: 232.98  Volume: 329.25
  Hydrophobic surface: 347.549  Hydrophilic surface: 259.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.