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


CHEMBRIDGE-ZINC05016411

 MMsINC code: MMs00827249
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1NC(=O)CC1N1CCN(CC1)C
InChI:   InChI=1/C9H15N3O2/c1-11-2-4-12(5-3-11)7-6-8(13)10-9(7)14/h7H,2-6H2,1H3,(H,10,13,14)/t7-/m0/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)=46.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.1258  SlogP: -1.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952816  Sterimol/B1: 2.64864  Sterimol/B2: 3.49513  Sterimol/B3: 3.53373
  Sterimol/B4: 4.24962  Sterimol/L: 12.1966 
 
 Surface and Volume Properties
  Accessible surface: 384.712  Positive charged surface: 306.562  Negative charged surface: 78.1498  Volume: 187.25
  Hydrophobic surface: 254.672  Hydrophilic surface: 130.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00827250
CHEMBRIDGE-ZINC05016411