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


NCID-ZINC05849543

 MMsINC code: MMs02507490
Type: Ionized
Formula: C18H18N5O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1nc(nc1-c1nccnc1)-c1ccccc1
InChI:   InChI=1/C18H18N5O5/c24-9-12-13(25)14(26)15(27)18(28-12)23-17(11-8-19-6-7-20-11)21-16(22-23)10-4-2-1-3-5-10/h1-8,12-15,18,24-26H,9H2/q-1/t12-,13+,14+,15-,18-/m0/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)=115.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.372 g/mol  logS: -2.1348  SlogP: -0.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151039  Sterimol/B1: 3.65855  Sterimol/B2: 4.44312  Sterimol/B3: 4.90359
  Sterimol/B4: 9.21718  Sterimol/L: 14.6758 
 
 Surface and Volume Properties
  Accessible surface: 622.319  Positive charged surface: 416.304  Negative charged surface: 206.016  Volume: 337.75
  Hydrophobic surface: 432.889  Hydrophilic surface: 189.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:  
   
Parent related molecule:


MMs02507489
NCID-ZINC05849543