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


KEYORGANICS-ZINC02510552

 MMsINC code: MMs02110380
Type: Ionized
Formula: C14H15N6O2-
SMILES:   O=C([O-])c1cnc2n(ncc2c1NCCCn1ccnc1)C
InChI:   InChI=1/C14H16N6O2/c1-19-13-10(8-18-19)12(11(7-17-13)14(21)22)16-3-2-5-20-6-4-15-9-20/h4,6-9H,2-3,5H2,1H3,(H,16,17)(H,21,22)/p-1

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)=29.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.314 g/mol  logS: -2.06118  SlogP: 0.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327832  Sterimol/B1: 2.61025  Sterimol/B2: 3.42325  Sterimol/B3: 3.61838
  Sterimol/B4: 7.98164  Sterimol/L: 16.8287 
 
 Surface and Volume Properties
  Accessible surface: 537.924  Positive charged surface: 392.688  Negative charged surface: 139.223  Volume: 276.25
  Hydrophobic surface: 380.424  Hydrophilic surface: 157.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02110379
KEYORGANICS-ZINC02510552