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


NCID-ZINC01587785

 MMsINC code: MMs02243487
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C(N)C(NC(=O)NC(C#N)C)C
InChI:   InChI=1/C7H12N4O2/c1-4(3-8)10-7(13)11-5(2)6(9)12/h4-5H,1-2H3,(H2,9,12)(H2,10,11,13)/t4-,5+/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)=-5.20876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.91468  SlogP: -0.928516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0594175  Sterimol/B1: 2.53316  Sterimol/B2: 2.76757  Sterimol/B3: 3.19727
  Sterimol/B4: 5.12522  Sterimol/L: 12.9929 
 
 Surface and Volume Properties
  Accessible surface: 393.689  Positive charged surface: 244.626  Negative charged surface: 149.063  Volume: 174.375
  Hydrophobic surface: 120.456  Hydrophilic surface: 273.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.