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


PUBCHEM-ZINC05849582

 MMsINC code: MMs03415960
Type: Neutral
Formula: C9H13ClN4O2
SMILES:   ClC=1C(=O)NC(=O)NC=1CN1CCCC1N
InChI:   InChI=1/C9H13ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h6H,1-4,11H2,(H2,12,13,15,16)/t6-/m0/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)=-13.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.682 g/mol  logS: -1.56504  SlogP: -0.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149894  Sterimol/B1: 2.43488  Sterimol/B2: 3.12792  Sterimol/B3: 5.02524
  Sterimol/B4: 5.06642  Sterimol/L: 11.5988 
 
 Surface and Volume Properties
  Accessible surface: 420.884  Positive charged surface: 260.192  Negative charged surface: 160.692  Volume: 208.25
  Hydrophobic surface: 210.568  Hydrophilic surface: 210.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03415961
PUBCHEM-ZINC05849582