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


AURORAFEINCHEMIE-ZINC03881758

 MMsINC code: MMs00457583
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CN)C2)=CC=C1
InChI:   InChI=1/C13H17N3O2/c14-5-13(18)15-6-9-4-10(8-15)11-2-1-3-12(17)16(11)7-9/h1-3,9-10H,4-8,14H2/t9-,10+/m1/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)=64.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -0.97335  SlogP: -0.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473604  Sterimol/B1: 2.38555  Sterimol/B2: 3.2459  Sterimol/B3: 4.98008
  Sterimol/B4: 6.95439  Sterimol/L: 10.4147 
 
 Surface and Volume Properties
  Accessible surface: 423.065  Positive charged surface: 306.894  Negative charged surface: 116.171  Volume: 233
  Hydrophobic surface: 299.808  Hydrophilic surface: 123.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00457584
AURORAFEINCHEMIE-ZINC03881758