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


NCID-ZINC01694175

 MMsINC code: MMs02325463
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC(=O)C(N)Cc1c2c([nH]c1)cc(N)cc2
InChI:   InChI=1/C11H13N3O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,12-13H2,(H,15,16)/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)=50.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.11789  SlogP: 0.70447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499034  Sterimol/B1: 2.52416  Sterimol/B2: 2.81274  Sterimol/B3: 3.3642
  Sterimol/B4: 6.06561  Sterimol/L: 13.3035 
 
 Surface and Volume Properties
  Accessible surface: 420.719  Positive charged surface: 266.211  Negative charged surface: 149.763  Volume: 204.625
  Hydrophobic surface: 179.18  Hydrophilic surface: 241.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.