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MMsINC code: MMs00737572

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O=C(NCC(=O)N\N=C\c1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H15N3O4/c21-15(11-18-16(22)13-4-2-1-3-5-13)20-19-10-12-6-8-14(9-7-12)17(23)24/h1-10H,11H2,(H,18,22)(H,20,21)(H,23,24)/p-1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5632 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -3.94057	SlogP: -0.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0045862	Sterimol/B1: 2.47104	Sterimol/B2: 2.59956	Sterimol/B3: 3.08458
Sterimol/B4: 5.40563	Sterimol/L: 21.1833

Surface and Volume Properties
Accessible surface: 598.267	Positive charged surface: 310.546	Negative charged surface: 287.721	Volume: 298.25
Hydrophobic surface: 371.57	Hydrophilic surface: 226.697

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

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Parent related molecule:

MMs00737571
CHEMBRIDGE-ZINC02895236