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


NCID-ZINC01640927

 MMsINC code: MMs02282979
Type: Tautomer
Formula: C12H23N5
SMILES:   n1c(NCCCCN(CC)CC)ccnc1N
InChI:   InChI=1/C12H23N5/c1-3-17(4-2)10-6-5-8-14-11-7-9-15-12(13)16-11/h7,9H,3-6,8,10H2,1-2H3,(H3,13,14,15,16)

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)=-12.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -1.67393  SlogP: 1.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037587  Sterimol/B1: 2.15078  Sterimol/B2: 2.44783  Sterimol/B3: 4.36809
  Sterimol/B4: 6.35252  Sterimol/L: 16.7587 
 
 Surface and Volume Properties
  Accessible surface: 521.908  Positive charged surface: 420.953  Negative charged surface: 100.954  Volume: 256.375
  Hydrophobic surface: 333.211  Hydrophilic surface: 188.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02282978
NCID-ZINC01640927