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


APOLLO-ZINC02577018

 MMsINC code: MMs00055156
Type: Neutral
Formula: C11H16N4O
SMILES:   O=C(Nc1ncccc1)CN1CCNCC1
InChI:   InChI=1/C11H16N4O/c16-11(9-15-7-5-12-6-8-15)14-10-3-1-2-4-13-10/h1-4,12H,5-9H2,(H,13,14,16)

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)=75.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.276 g/mol  logS: -0.45376  SlogP: -0.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374083  Sterimol/B1: 3.07795  Sterimol/B2: 3.26806  Sterimol/B3: 3.33398
  Sterimol/B4: 4.40503  Sterimol/L: 14.4424 
 
 Surface and Volume Properties
  Accessible surface: 447.429  Positive charged surface: 362.102  Negative charged surface: 85.3271  Volume: 218.125
  Hydrophobic surface: 361.729  Hydrophilic surface: 85.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00055157
APOLLO-ZINC02577018