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


NCID-ZINC01703473

 MMsINC code: MMs02332501
Type: Neutral
Formula: C16H18N4O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C)C)C
InChI:   InChI=1/C16H18N4O4/c1-9(14(21)19-10(2)16(23)24-3)18-15(22)13-8-17-11-6-4-5-7-12(11)20-13/h4-10H,1-3H3,(H,18,22)(H,19,21)/t9-,10-/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)=99.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.344 g/mol  logS: -2.21829  SlogP: 0.4258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406807  Sterimol/B1: 2.34308  Sterimol/B2: 2.40262  Sterimol/B3: 5.1182
  Sterimol/B4: 6.87405  Sterimol/L: 19.4453 
 
 Surface and Volume Properties
  Accessible surface: 608.983  Positive charged surface: 405.779  Negative charged surface: 203.205  Volume: 305.5
  Hydrophobic surface: 414.069  Hydrophilic surface: 194.914
 
 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.