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


NANOSIN-ZINC04645946

 MMsINC code: MMs02208949
Type: Neutral
Formula: C16H21N5O
SMILES:   O1C2N=NC(N3CCN(CC3)C)=CC2N(c2c1cccc2)C
InChI:   InChI=1/C16H21N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11,13,16H,7-10H2,1-2H3/t13-,16+/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)=160.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.378 g/mol  logS: -2.15245  SlogP: 1.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553493  Sterimol/B1: 2.31504  Sterimol/B2: 4.08561  Sterimol/B3: 4.39651
  Sterimol/B4: 4.68864  Sterimol/L: 17.0233 
 
 Surface and Volume Properties
  Accessible surface: 534.634  Positive charged surface: 408.855  Negative charged surface: 125.779  Volume: 292.625
  Hydrophobic surface: 466.69  Hydrophilic surface: 67.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02208950
NANOSIN-ZINC04645946