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


PUBCHEM-ZINC04567184

 MMsINC code: MMs03135456
Type: Neutral
Formula: C14H16N6O2
SMILES:   O=C1NC(=NC=2NC(C)C(N(C1=2)C(=O)c1cccnc1)C)N
InChI:   InChI=1/C14H16N6O2/c1-7-8(2)20(13(22)9-4-3-5-16-6-9)10-11(17-7)18-14(15)19-12(10)21/h3-8H,1-2H3,(H4,15,17,18,19,21)/t7-,8-/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)=154.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.322 g/mol  logS: -2.18066  SlogP: -0.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132322  Sterimol/B1: 2.04994  Sterimol/B2: 2.80567  Sterimol/B3: 5.83755
  Sterimol/B4: 6.30017  Sterimol/L: 14.8554 
 
 Surface and Volume Properties
  Accessible surface: 489.937  Positive charged surface: 344.136  Negative charged surface: 145.801  Volume: 267.25
  Hydrophobic surface: 243.368  Hydrophilic surface: 246.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.