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


NCID-ZINC00042784

 MMsINC code: MMs02213220
Type: Neutral
Formula: C16H17N3O4
SMILES:   O1C(CCC1N1C=CC(=NC1=O)NC(=O)c1ccccc1)CO
InChI:   InChI=1/C16H17N3O4/c20-10-12-6-7-14(23-12)19-9-8-13(18-16(19)22)17-15(21)11-4-2-1-3-5-11/h1-5,8-9,12,14,20H,6-7,10H2,(H,17,18,21,22)/t12-,14-/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)=60.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -2.93025  SlogP: 1.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230583  Sterimol/B1: 3.13717  Sterimol/B2: 3.67135  Sterimol/B3: 3.99243
  Sterimol/B4: 4.97152  Sterimol/L: 17.643 
 
 Surface and Volume Properties
  Accessible surface: 551.136  Positive charged surface: 339.06  Negative charged surface: 212.076  Volume: 288.375
  Hydrophobic surface: 397.075  Hydrophilic surface: 154.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.