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


FDA-ZINC00057348

 MMsINC code: MMs01725083
Type: Neutral
Formula: C10H14N4O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C)C
InChI:   InChI=1/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3/t6-/m1/s1

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)=-7.44819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -0.813  SlogP: 0.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719505  Sterimol/B1: 3.02593  Sterimol/B2: 3.15123  Sterimol/B3: 4.50785
  Sterimol/B4: 5.04675  Sterimol/L: 12.4322 
 
 Surface and Volume Properties
  Accessible surface: 432.696  Positive charged surface: 352.957  Negative charged surface: 79.7387  Volume: 215.375
  Hydrophobic surface: 292.213  Hydrophilic surface: 140.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.