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


IBS-ZINC02223772

 MMsINC code: MMs01807900
Type: Neutral
Formula: C18H17N5O3
SMILES:   O(CC)c1cc(ccc1O)C1NC(=NC=2N1c1c(cccc1)C(=O)N=2)N
InChI:   InChI=1/C18H17N5O3/c1-2-26-14-9-10(7-8-13(14)24)15-20-17(19)22-18-21-16(25)11-5-3-4-6-12(11)23(15)18/h3-9,15,24H,2H2,1H3,(H3,19,20,21,22,25)/t15-/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)=23.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -4.16908  SlogP: 1.8193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105163  Sterimol/B1: 3.35393  Sterimol/B2: 4.18648  Sterimol/B3: 4.95496
  Sterimol/B4: 5.78243  Sterimol/L: 15.4274 
 
 Surface and Volume Properties
  Accessible surface: 565.461  Positive charged surface: 354.352  Negative charged surface: 211.109  Volume: 315.875
  Hydrophobic surface: 310.732  Hydrophilic surface: 254.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.