MMsINC Database Search


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

IBS-ZINC04903160

MMsINC code: MMs01906975

Type: Ionized
Formula: C₁₈H₁₆N₃O₄-

SMILES:

O=C(N\C(=C\c1cccnc1)\C(=O)NCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17N3O4/c22-16(23)8-10-20-18(25)15(11-13-5-4-9-19-12-13)21-17(24)14-6-2-1-3-7-14/h1-7,9,11-12H,8,10H2,(H,20,25)(H,21,24)(H,22,23)/p-1/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4515 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.343 g/mol	logS: -2.92292	SlogP: 0.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0739728	Sterimol/B1: 3.18557	Sterimol/B2: 3.57971	Sterimol/B3: 3.81305
Sterimol/B4: 9.46111	Sterimol/L: 16.8337

Surface and Volume Properties
Accessible surface: 605.601	Positive charged surface: 353.066	Negative charged surface: 252.534	Volume: 317.75
Hydrophobic surface: 423.939	Hydrophilic surface: 181.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01906974
IBS-ZINC04903160