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


ENAMINE-ZINC00544697

 MMsINC code: MMs01232855
Type: Neutral
Formula: C16H17N5O3
SMILES:   O=C1N(C(CC(C)C)C(=O)Nn2cnnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H17N5O3/c1-10(2)7-13(14(22)19-20-8-17-18-9-20)21-15(23)11-5-3-4-6-12(11)16(21)24/h3-6,8-10,13H,7H2,1-2H3,(H,19,22)/t13-/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)=58.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -4.06549  SlogP: 1.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141597  Sterimol/B1: 2.78449  Sterimol/B2: 3.09858  Sterimol/B3: 4.8937
  Sterimol/B4: 8.76373  Sterimol/L: 15.0387 
 
 Surface and Volume Properties
  Accessible surface: 554.644  Positive charged surface: 328.175  Negative charged surface: 226.469  Volume: 297.875
  Hydrophobic surface: 373.711  Hydrophilic surface: 180.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.