MMsINC Database Search


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

MMsINC code: MMs00480533

Type: Ionized
Formula: C₁₇H₁₂N₃O₄-

SMILES:

O1c2cc(ccc2OC1)-c1n(nc(c1)C(=O)[O-])-c1ccc(N)cc1

InChI:

InChI=1/C17H13N3O4/c18-11-2-4-12(5-3-11)20-14(8-13(19-20)17(21)22)10-1-6-15-16(7-10)24-9-23-15/h1-8H,9,18H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6906 kcal/mol

Physical Properties
Molecular Weight: 322.3 g/mol	logS: -3.99272	SlogP: 1.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0755021	Sterimol/B1: 2.60493	Sterimol/B2: 3.29781	Sterimol/B3: 4.57737
Sterimol/B4: 9.72073	Sterimol/L: 14.2394

Surface and Volume Properties
Accessible surface: 542.984	Positive charged surface: 304.817	Negative charged surface: 238.167	Volume: 286.375
Hydrophobic surface: 318.79	Hydrophilic surface: 224.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00480532
AURORAFEINCHEMIE-ZINC06733664