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


COMGENEX-ZINC00249979

 MMsINC code: MMs01120611
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C1NC(=Nc2c1cccc2)C(NC(C)C)C
InChI:   InChI=1/C13H17N3O/c1-8(2)14-9(3)12-15-11-7-5-4-6-10(11)13(17)16-12/h4-9,14H,1-3H3,(H,15,16,17)/t9-/m1/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)=34.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.94002  SlogP: 1.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793226  Sterimol/B1: 2.15239  Sterimol/B2: 3.59424  Sterimol/B3: 4.95095
  Sterimol/B4: 5.44787  Sterimol/L: 13.9433 
 
 Surface and Volume Properties
  Accessible surface: 465.427  Positive charged surface: 292.845  Negative charged surface: 172.581  Volume: 236
  Hydrophobic surface: 328.481  Hydrophilic surface: 136.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01120612
COMGENEX-ZINC00249979