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


ENAMINE-ZINC03191150

 MMsINC code: MMs01301229
Type: Neutral
Formula: C14H14N4O3
SMILES:   O=C1NC(=O)N(c2ncn(c12)CC(O)c1ccccc1)C
InChI:   InChI=1/C14H14N4O3/c1-17-12-11(13(20)16-14(17)21)18(8-15-12)7-10(19)9-5-3-2-4-6-9/h2-6,8,10,19H,7H2,1H3,(H,16,20,21)/t10-/m1/s1

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)=5.35804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -2.35968  SlogP: 1.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273447  Sterimol/B1: 2.90434  Sterimol/B2: 3.11626  Sterimol/B3: 3.9248
  Sterimol/B4: 5.00646  Sterimol/L: 15.6398 
 
 Surface and Volume Properties
  Accessible surface: 487.914  Positive charged surface: 318.36  Negative charged surface: 169.554  Volume: 256.875
  Hydrophobic surface: 322.502  Hydrophilic surface: 165.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01301230
ENAMINE-ZINC03191150