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


NCID-ZINC01766431

 MMsINC code: MMs02369872
Type: Ionized
Formula: C9H21N5O+2
SMILES:   O=C(NCCNC(=[NH2+])N)C1CC([NH3+])CC1
InChI:   InChI=1/C9H19N5O/c10-7-2-1-6(5-7)8(15)13-3-4-14-9(11)12/h6-7H,1-5,10H2,(H,13,15)(H4,11,12,14)/p+2/t6-,7-/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)=-52.7964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.301 g/mol  logS: -0.23686  SlogP: -3.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623154  Sterimol/B1: 2.83303  Sterimol/B2: 3.41733  Sterimol/B3: 3.57846
  Sterimol/B4: 4.35115  Sterimol/L: 14.7188 
 
 Surface and Volume Properties
  Accessible surface: 468.666  Positive charged surface: 409.142  Negative charged surface: 59.5243  Volume: 219.75
  Hydrophobic surface: 211.896  Hydrophilic surface: 256.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:  
   
Parent related molecule:


MMs02369871
NCID-ZINC01766431