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


ENAMINE-ZINC04135525

 MMsINC code: MMs01531449
Type: Tautomer
Formula: C16H17N7
SMILES:   n1nc(-n2ccnc2)ccc1N\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H17N7/c1-22(2)14-5-3-13(4-6-14)11-18-19-15-7-8-16(21-20-15)23-10-9-17-12-23/h3-12H,1-2H3,(H,19,20)/b18-11+

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)=112.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.361 g/mol  logS: -2.61361  SlogP: 2.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00299265  Sterimol/B1: 2.51313  Sterimol/B2: 2.51375  Sterimol/B3: 4.78773
  Sterimol/B4: 4.8408  Sterimol/L: 19.2821 
 
 Surface and Volume Properties
  Accessible surface: 588.064  Positive charged surface: 413.093  Negative charged surface: 174.972  Volume: 302.125
  Hydrophobic surface: 451.91  Hydrophilic surface: 136.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01531448
ENAMINE-ZINC04135525