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


CHEMDIV-ZINC02489358

 MMsINC code: MMs00881258
Type: Neutral
Formula: C10H17N5O3
SMILES:   O=C1NC2NC(=O)NC2N1CC(=O)NCCCC
InChI:   InChI=1/C10H17N5O3/c1-2-3-4-11-6(16)5-15-8-7(13-10(15)18)12-9(17)14-8/h7-8H,2-5H2,1H3,(H,11,16)(H,13,18)(H2,12,14,17)/t7-,8-/m1/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)=23.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -0.78804  SlogP: -1.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435592  Sterimol/B1: 2.99079  Sterimol/B2: 3.18029  Sterimol/B3: 4.28861
  Sterimol/B4: 4.99822  Sterimol/L: 16.1946 
 
 Surface and Volume Properties
  Accessible surface: 490.009  Positive charged surface: 357.058  Negative charged surface: 132.95  Volume: 231.125
  Hydrophobic surface: 220.192  Hydrophilic surface: 269.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.