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


IBS-ZINC02402588

 MMsINC code: MMs01852426
Type: Neutral
Formula: C21H21N9O3
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C\c2ccccc2OC)c1CN(C)c1ccccc1
InChI:   InChI=1/C21H21N9O3/c1-29(15-9-4-3-5-10-15)13-16-18(24-28-30(16)20-19(22)26-33-27-20)21(31)25-23-12-14-8-6-7-11-17(14)32-2/h3-12H,13H2,1-2H3,(H2,22,26)(H,25,31)/b23-12+

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)=172.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.459 g/mol  logS: -4.24642  SlogP: 1.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109073  Sterimol/B1: 2.31005  Sterimol/B2: 3.72344  Sterimol/B3: 7.20329
  Sterimol/B4: 7.43361  Sterimol/L: 18.6415 
 
 Surface and Volume Properties
  Accessible surface: 698.347  Positive charged surface: 467.265  Negative charged surface: 231.082  Volume: 404.5
  Hydrophobic surface: 465.123  Hydrophilic surface: 233.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.