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


NCID-ZINC01755468

 MMsINC code: MMs02364362
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1NC(=O)NC=C1CNCCN
InChI:   InChI=1/C7H12N4O2/c8-1-2-9-3-5-4-10-7(13)11-6(5)12/h4,9H,1-3,8H2,(H2,10,11,12,13)

Download   format file 
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)=-14.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: 0.11906  SlogP: -1.742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746797  Sterimol/B1: 2.44922  Sterimol/B2: 2.98253  Sterimol/B3: 3.13133
  Sterimol/B4: 5.16351  Sterimol/L: 13.5197 
 
 Surface and Volume Properties
  Accessible surface: 385.105  Positive charged surface: 277.353  Negative charged surface: 107.752  Volume: 169.375
  Hydrophobic surface: 144.039  Hydrophilic surface: 241.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02364363
NCID-ZINC01755468