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


CHEMDIV-ZINC02913957

 MMsINC code: MMs00889869
Type: Neutral
Formula: C18H19N5O2
SMILES:   O(C)c1ccc(OC)cc1C1n2ncnc2NC(C1)c1cccnc1
InChI:   InChI=1/C18H19N5O2/c1-24-13-5-6-17(25-2)14(8-13)16-9-15(12-4-3-7-19-10-12)22-18-20-11-21-23(16)18/h3-8,10-11,15-16H,9H2,1-2H3,(H,20,21,22)/t15-,16+/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)=92.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.383 g/mol  logS: -3.00462  SlogP: 3.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256363  Sterimol/B1: 2.56872  Sterimol/B2: 3.1029  Sterimol/B3: 7.47436
  Sterimol/B4: 9.15784  Sterimol/L: 14.5621 
 
 Surface and Volume Properties
  Accessible surface: 589.188  Positive charged surface: 454.009  Negative charged surface: 135.178  Volume: 319.75
  Hydrophobic surface: 459.086  Hydrophilic surface: 130.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.