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


APOLLO-ZINC00153677

 MMsINC code: MMs00044079
Type: Neutral
Formula: C10H13N5
SMILES:   [nH]1nc(nc1Nc1cc(C)c(cc1)C)N
InChI:   InChI=1/C10H13N5/c1-6-3-4-8(5-7(6)2)12-10-13-9(11)14-15-10/h3-5H,1-2H3,(H4,11,12,13,14,15)

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)=30.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -3.4759  SlogP: 1.74734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311092  Sterimol/B1: 2.50476  Sterimol/B2: 2.55125  Sterimol/B3: 2.77642
  Sterimol/B4: 5.51877  Sterimol/L: 12.6064 
 
 Surface and Volume Properties
  Accessible surface: 423.623  Positive charged surface: 283.137  Negative charged surface: 140.485  Volume: 198.625
  Hydrophobic surface: 238.562  Hydrophilic surface: 185.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.