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


NCID-ZINC01576423

 MMsINC code: MMs02234979
Type: Ionized
Formula: C15H16N3O5+
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C4[NH2+]C4C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C15H15N3O5/c1-5-12(19)11-8(13(20)14(5)22-2)6(4-23-15(16)21)10-9-7(17-9)3-18(10)11/h7,9,17H,3-4H2,1-2H3,(H2,16,21)/p+1/t7-,9-/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)=49.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.309 g/mol  logS: -1.73852  SlogP: 0.0114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102055  Sterimol/B1: 2.76827  Sterimol/B2: 4.15523  Sterimol/B3: 4.30581
  Sterimol/B4: 6.72467  Sterimol/L: 12.4277 
 
 Surface and Volume Properties
  Accessible surface: 541.172  Positive charged surface: 402.231  Negative charged surface: 138.94  Volume: 279.5
  Hydrophobic surface: 267.737  Hydrophilic surface: 273.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02234978
NCID-ZINC01576423