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


IBS-ZINC04812949

 MMsINC code: MMs01896571
Type: Neutral
Formula: C18H19N5O4
SMILES:   O(C)c1ccc(N2C(=O)\C(=C/NCCCn3ccnc3)\C(=O)NC2=O)cc1
InChI:   InChI=1/C18H19N5O4/c1-27-14-5-3-13(4-6-14)23-17(25)15(16(24)21-18(23)26)11-19-7-2-9-22-10-8-20-12-22/h3-6,8,10-12,19H,2,7,9H2,1H3,(H,21,24,26)/b15-11+

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)=59.4416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.381 g/mol  logS: -2.83948  SlogP: 1.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278575  Sterimol/B1: 2.40663  Sterimol/B2: 3.48504  Sterimol/B3: 3.67363
  Sterimol/B4: 6.23531  Sterimol/L: 22.0117 
 
 Surface and Volume Properties
  Accessible surface: 644.7  Positive charged surface: 453.837  Negative charged surface: 190.863  Volume: 338.625
  Hydrophobic surface: 453.92  Hydrophilic surface: 190.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01896572
IBS-ZINC04812949