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


NCID-ZINC01652974

 MMsINC code: MMs02292076
Type: Neutral
Formula: C13H21N5O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)N(c2ncn(c12)C)C
InChI:   InChI=1/C13H21N5O2/c1-5-17(6-2)7-8-18-12(19)10-11(14-9-15(10)3)16(4)13(18)20/h9H,5-8H2,1-4H3

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)=-2.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -1.24064  SlogP: 1.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734871  Sterimol/B1: 2.40271  Sterimol/B2: 3.18646  Sterimol/B3: 4.39356
  Sterimol/B4: 6.90161  Sterimol/L: 14.3534 
 
 Surface and Volume Properties
  Accessible surface: 521.609  Positive charged surface: 426.537  Negative charged surface: 95.0719  Volume: 272.625
  Hydrophobic surface: 398.343  Hydrophilic surface: 123.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs02292077
NCID-ZINC01652974