MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC06749001

MMsINC code: MMs01011448

Type: Ionized
Formula: C₂₁H₁₄N₃O₄-

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C(=O)[O-])n[nH]c2-c1ccc(cc1)C

InChI:

InChI=1/C21H15N3O4/c1-11-2-4-13(5-3-11)18-17-15(21(27)28)10-16(22-19(17)24-23-18)12-6-8-14(9-7-12)20(25)26/h2-10H,1H3,(H,25,26)(H,27,28)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.36 g/mol	logS: -7.11005	SlogP: 2.66202	Reactive groups: 0

Topological Properties
Globularity: 0.0300508	Sterimol/B1: 3.28332	Sterimol/B2: 3.37076	Sterimol/B3: 4.00368
Sterimol/B4: 5.53463	Sterimol/L: 19.7901

Surface and Volume Properties
Accessible surface: 609.346	Positive charged surface: 312.492	Negative charged surface: 288.531	Volume: 336.25
Hydrophobic surface: 360.58	Hydrophilic surface: 248.766

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs01011447
CHEMDIV-ZINC06749001