MMsINC Database Search


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

MMsINC code: MMs02191516

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O=C/1NC(=O)N(\C\1=C\Nc1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H13N3O4/c21-15-14(10-18-12-8-6-11(7-9-12)16(22)23)20(17(24)19-15)13-4-2-1-3-5-13/h1-10,18H,(H,22,23)(H,19,21,24)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.311 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -3.75667	SlogP: 2.3945	Reactive groups: 0

Topological Properties
Globularity: 0.0498005	Sterimol/B1: 2.54192	Sterimol/B2: 3.61032	Sterimol/B3: 3.68358
Sterimol/B4: 8.66948	Sterimol/L: 15.2251

Surface and Volume Properties
Accessible surface: 552.71	Positive charged surface: 292.016	Negative charged surface: 260.694	Volume: 288
Hydrophobic surface: 326.299	Hydrophilic surface: 226.411

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

MMs02191518
NANOSIN-ZINC00248600