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


PUBCHEM-ZINC03994216

 MMsINC code: MMs03086397
Type: Neutral
Formula: C9H16N4O3
SMILES:   O=C(NCC(=O)N)C1N(CCC1)C(=O)CN
InChI:   InChI=1/C9H16N4O3/c10-4-8(15)13-3-1-2-6(13)9(16)12-5-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,16)/t6-/m0/s1

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)=61.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.252 g/mol  logS: -0.35199  SlogP: -2.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547757  Sterimol/B1: 2.25521  Sterimol/B2: 3.02305  Sterimol/B3: 3.31728
  Sterimol/B4: 7.28344  Sterimol/L: 13.8936 
 
 Surface and Volume Properties
  Accessible surface: 452.054  Positive charged surface: 341.154  Negative charged surface: 110.9  Volume: 208.5
  Hydrophobic surface: 210.227  Hydrophilic surface: 241.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03086398
PUBCHEM-ZINC03994216