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


IBS-ZINC02360905

 MMsINC code: MMs01843182
Type: Neutral
Formula: C15H18N4O2
SMILES:   O(CC)c1cc2c3ncnc(NCCCO)c3[nH]c2cc1
InChI:   InChI=1/C15H18N4O2/c1-2-21-10-4-5-12-11(8-10)13-14(19-12)15(18-9-17-13)16-6-3-7-20/h4-5,8-9,19-20H,2-3,6-7H2,1H3,(H,16,17,18)

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)=29.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.87766  SlogP: 2.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00853259  Sterimol/B1: 2.37547  Sterimol/B2: 2.37607  Sterimol/B3: 4.33174
  Sterimol/B4: 5.40496  Sterimol/L: 19.8331 
 
 Surface and Volume Properties
  Accessible surface: 557.407  Positive charged surface: 409.157  Negative charged surface: 142.272  Volume: 277.375
  Hydrophobic surface: 369.132  Hydrophilic surface: 188.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.