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


MICROSOURCE-ZINC03984021

 MMsINC code: MMs02189689
Type: Tautomer
Formula: C9H11N3O4
SMILES:   O1C2N3C=CC(N=C3OC2C(O)C1CO)=N
InChI:   InChI=1/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/b10-5+/t4-,6-,7+,8+/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)=75.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.204 g/mol  logS: -0.75416  SlogP: -1.37413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624304  Sterimol/B1: 2.5969  Sterimol/B2: 3.09147  Sterimol/B3: 3.15458
  Sterimol/B4: 5.04823  Sterimol/L: 12.6054 
 
 Surface and Volume Properties
  Accessible surface: 401.006  Positive charged surface: 253.203  Negative charged surface: 147.802  Volume: 189.375
  Hydrophobic surface: 165.28  Hydrophilic surface: 235.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs02189688
MICROSOURCE-ZINC03984021