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


PUBCHEM-ZINC00402647

 MMsINC code: MMs02676329
Type: Neutral
Formula: C10H12ClN5O4
SMILES:   Clc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9+/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)=64.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.69 g/mol  logS: -2.29871  SlogP: -1.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775132  Sterimol/B1: 3.1892  Sterimol/B2: 3.36959  Sterimol/B3: 3.53701
  Sterimol/B4: 5.70288  Sterimol/L: 13.4863 
 
 Surface and Volume Properties
  Accessible surface: 482.344  Positive charged surface: 312.32  Negative charged surface: 170.024  Volume: 237.5
  Hydrophobic surface: 202.207  Hydrophilic surface: 280.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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:  
   

Ions/Tautomers related molecules


MMs02676330
PUBCHEM-ZINC00402647