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


NCID-ZINC01680621

 MMsINC code: MMs02314770
Type: Neutral
Formula: C6H7N5O
SMILES:   O=C1NC(=Nc2n(ncc12)C)N
InChI:   InChI=1/C6H7N5O/c1-11-4-3(2-8-11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)

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)=-7.30946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: -0.77997  SlogP: -0.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169333  Sterimol/B1: 2.09802  Sterimol/B2: 2.5131  Sterimol/B3: 2.56124
  Sterimol/B4: 5.92836  Sterimol/L: 10.0318 
 
 Surface and Volume Properties
  Accessible surface: 333.532  Positive charged surface: 243.178  Negative charged surface: 90.3532  Volume: 142.375
  Hydrophobic surface: 150.15  Hydrophilic surface: 183.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.