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


NCID-ZINC01603815

 MMsINC code: MMs02256427
Type: Neutral
Formula: C12H19N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCN(CCO)C)C
InChI:   InChI=1/C12H19N5O3/c1-14(6-7-18)4-5-17-8-13-10-9(17)11(19)16(3)12(20)15(10)2/h8,18H,4-7H2,1-3H3

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)=8.78117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.316 g/mol  logS: -0.38368  SlogP: -0.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732089  Sterimol/B1: 2.60312  Sterimol/B2: 3.03776  Sterimol/B3: 3.80087
  Sterimol/B4: 6.74097  Sterimol/L: 14.3069 
 
 Surface and Volume Properties
  Accessible surface: 509.139  Positive charged surface: 439.203  Negative charged surface: 69.9362  Volume: 261.75
  Hydrophobic surface: 373.608  Hydrophilic surface: 135.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02256428
NCID-ZINC01603815